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Environmental Organic Chemistry.

By: Contributor(s): Material type: TextPublisher: New York : John Wiley & Sons, Incorporated, 2016Copyright date: ©2017Edition: 3rd edDescription: 1 online resource (1026 pages)Content type:
  • text
Media type:
  • computer
Carrier type:
  • online resource
ISBN:
  • 9781118767047
Subject(s): Genre/Form: DDC classification:
  • 628.1/68
Online resources:
Contents:
Intro -- Environmental Organic Chemistry -- Contents -- Preface -- About the Companion Website -- 1 General Topic and Overview -- 1.1 Introduction -- 1.2 Assessing Organic Chemicals in the Environment -- General Considerations -- Exposure Assessment -- 1.3 What is This Book All About? -- The Ambitious Goals of the Book -- A Short Guided Tour Through the Book -- Bibliography -- Part I Background Knowledge -- 2 Background Knowledge on Organic Chemicals -- 2.1 The Makeup of Organic Compounds -- Elemental Composition, Molecular Formula, and Molar Mass -- Electron Shells of Elements Present in Organic Compounds -- Covalent Bonding -- Bond Energies (Enthalpies) and Bond Lengths: The Concept of Electronegativity -- Oxidation State of Atoms in an Organic Molecule -- The Spatial Arrangement of Atoms in Organic Molecules -- Delocalized Electrons, Resonance, and Aromaticity -- Common Functional Groups -- 2.2 Intermolecular Forces Between Uncharged Molecules -- 2.3 Questions and Problems -- Bibliography -- 3 The Amazing World of Anthropogenic Organic Chemicals -- 3.1 Introduction -- 3.2 A Lasting Global Problem: Persistent Organic Pollutants (POPs) -- 3.3 Natural but Nevertheless Problematic: Petroleum Hydrocarbons -- 3.4 Notorious Air and Groundwater Pollutants: Organic Solvents -- BTEX Compounds -- Tertiary Dialkyl Ethers -- Polychlorinated C1- and C2-Hydrocarbons -- Volatile Methylsiloxanes (VMS) -- 3.5 Safety First: Flame Retardants All Around Us -- 3.6 How to Make Materials "Repellent": Polyfluorinated Chemicals (PFCs) -- 3.7 From Washing Machines to Surface Waters: Complexing Agents, Surfactants, Whitening Agents, and Corrosion Inhibitors -- 3.8 Health, Well-Being, and Water Pollution: Pharmaceuticals and Personal Care Products -- Pharmaceuticals -- Ingredients of Personal Care Products -- 3.9 Fighting Pests: Herbicides, Insecticides, and Fungicides.
3.10 Our Companion Compounds: Representative Model Chemicals -- 3.11 Questions -- Bibliography -- 4 Background Thermodynamics, Equilibrium Partitioning and Acidity Constants -- 4.1 Important Thermodynamic Functions -- Chemical Potential -- Fugacity -- Pressure and Fugacities of a Compound in the Gas State -- Reference States and Standard States -- 4.2 Using Thermodynamic Functions to Quantify Equilibrium Partitioning -- Fugacities of Liquids and Solids -- Activity Coefficient and Chemical Potential -- Excess Free Energy, Excess Enthalpy, and Excess Entropy -- Equilibrium Partition Constants and Standard Free Energy of Transfer -- Effect of Temperature on Equilibrium Partitioning -- 4.3 Organic Acids and Bases I: Acidity Constant and Speciation in Natural Waters -- Thermodynamic Considerations of Acid/Base Equilibrium -- Effect of Temperature on Acidity Constants -- A Few Comments on Experimental Data -- Speciation in Natural Waters -- 4.4 Organic Acids and Bases II: Chemical Structure and Acidity Constant -- Overview of Acid and Base Functional Groups -- Inductive Effects -- Resonance Effects -- Proximity Effects -- Estimation of Acidity Constants: The Hammett Relationship -- 4.5 Questions and Problems -- Bibliography -- 5 Earth Systems and Compartments -- 5.1 Introduction -- 5.2 The Atmosphere -- Vertical Structure of the Atmosphere -- Transport and Mixing -- Chemical Composition of the Atmosphere -- 5.3 Surface Waters and Sediments -- The Ocean and the Global Water Cycle -- Lakes -- Rivers -- Sediments and Sedimentation -- 5.4 Soil and Groundwater -- Structure and Composition of Soil -- Groundwater in the Saturated Zone -- 5.5 Biota -- 5.6 Questions -- Bibliography -- 6 Environmental Systems: Physical Processes and Mathematical Modeling -- 6.1 Systems and Models -- Mathematical Models: Definition and Role -- Environmental Systems and System Models.
A Case Study: Recipes for the Model Builder -- 6.2 Box Models: A Concept for a Simple World -- Linear One-Box Model with One State Variable -- From One-Box to Multi-Box Models -- 6.3 When Space Matters: Transport Processes -- Deterministic versus Random Motion: A Thought Experiment in a Train -- Mathematical Description of Transport Processes -- Continuous Models -- 6.4 Models in Space and Time -- Gauss Theorem -- Diffusion/Advection/Reaction Modeling -- 6.5 Questions and Problems -- Bibliography -- Part II Equilibrium Partitioning in Well-Defined Systems -- 7 Partitioning Between Bulk Phases: General Aspects and Modeling Approaches -- 7.1 Introduction -- 7.2 Molecular Interactions Governing Bulk Phase Partitioning of Organic Chemicals -- Gas-Liquid Phase Partitioning -- Liquid Organic Phase-Water Partitioning -- Some General Conclusions -- 7.3 Quantitative Approaches to Estimate Bulk Phase Partition Constants/Coefficients: Linear Free Energy Relationships (LFERs) -- Fragment Contribution Methods -- Single-Parameter Linear Free Energy Relationships (sp-LFERs) -- Poly-Parameter Linear Free Energy Relationships (pp-LFERs) -- 7.4 Questions -- Bibliography -- 8 Vapor Pressure (pi*) -- 8.1 Introduction and Theoretical Background -- Aggregate State and Phase Diagram: Normal Melting Point (Tm), Normal Boiling Point (Tb), and Critical Points (Tc, ) -- Thermodynamic Description of the Vapor Pressure-Temperature Relationship -- 8.2 Molecular Interactions Governing Vapor Pressure and Vapor Pressure Estimation Methods -- Enthalpy and Entropy Contributions to the Free Energy of Vaporization: Troutons Rule of Constant Entropy at the Boiling Point -- A pp-LFER Approach for Estimating the Liquid Vapor Pressure -- Entropy of Fusion and Vapor Pressure of Solids -- 8.3 Questions and Problems -- Bibliography -- 9 Solubility (Csat and Activity Coefficient ( sat) in Water.
Air-Water Partition Constant (Kiaw) -- 9.1 Introduction and Thermodynamic Considerations -- Solubilities and Aqueous Activity Coefficients of Organic Liquids, Solids, and Gases -- Concentration Dependence of the Aqueous Activity Coefficient -- Air-Water Partitioning: "The" Henry's Law Constant -- 9.2 Molecular Interactions Governing the Aqueous Activity Coefficient and the Air-Water Partition Constant -- Enthalpic and Entropic Contributions to the Excess Free Energy in Water and to the Free Energy of Air-Water Partitioning -- 9.3 LFERs for Estimating Air-Water Partition Constants and Aqueous Activity Coefficients/Aqueous Solubilities -- Air-Water Partition Constant -- 9.4 Effect of Temperature, Dissolved Salts, and pH on the Aqueous Activity Coefficient/Aqueous Solubility and on the Air-Water Partition Constant -- Effect of Temperature -- Effect of Dissolved Inorganic Salts -- Effect of pH on Aqueous Solubility and Air-Water Partitioning of Organic Acids and Bases -- 9.5 Questions and Problems -- Bibliography -- 10 Organic Liquid-Air and Organic Liquid-Water Partitioning -- 10.1 Introduction -- 10.2 Thermodynamic Considerations and Comparisons of Different Organic Solvents -- Thermodynamic Considerations -- LFERs for Evaluation and Prediction of Organic Solvent-Air and Organic Solvent-Water Partition Constants -- Effect of Temperature on the Organic Solvent-Air and Organic Solvent-Water Partition Constants -- 10.3 The Octanol-Water System: The Atom/Fragment Contribution Method for Estimation of the Octanol-Water Partition Constant -- 10.4 Partitioning Involving Organic Solvent-Water Mixtures -- 10.5 Evaporation and Dissolution of Organic Compounds from Organic Liquid Mixtures-Equilibrium Considerations -- Evaporation -- Dissolution Into Water -- 10.6 Questions and Problems -- Bibliography.
11 Partitioning of Nonionic Organic Compounds Between Well-Defined Surfaces and Air or Water -- 11.1 Introduction -- 11.2 Adsorption from Air to Well-Defined Surfaces -- Characteristics of Mineral Surfaces -- Surface-Air Partition Constants: Definition and Temperature Dependence -- sp-LFER Modeling Approach to Estimate Surface-Air Partitioning -- pp-LFER Modeling Approach to Estimate Surface-Air Partitioning -- 11.3 Adsorption from Water to Inorganic Surfaces -- Nonspecific Adsorption of Nonionic Organic Compounds to Mineral Surfaces -- Specific Adsorption of Nonionic Organic Compounds to Mineral Surfaces -- 11.4 Questions and Problems -- Bibliography -- Part III Equilibrium Partitioning in Environmental Systems -- 12 General Introduction to Sorption Processes -- 12.1 Introduction -- 12.2 Sorption Isotherms and the Solid-Water Equilibrium Distribution Coefficient (Kid) -- Qualitative Considerations -- Quantitative Description of Sorption Isotherms -- The Solid-Water Distribution Coefficient, Kid -- 12.3 Speciation (Sorbed versus Dissolved or Gaseous), Retardation, and Sedimentation -- Dissolved (fiw), Gaseous (fia), and Sorbed Fractions (fis) of a Compound in a Given System -- Retardation in Porous Media -- Sedimentation -- 12.4 Questions and Problems -- Bibliography -- 13 Sorption from Water to Natural Organic Matter (NOM) -- 13.1 The Structural Diversity of Natural Organic Matter Present in Aquatic and Terrestrial Environments -- The Complex Nature of Natural Organic Matter (NOM) -- Black Carbon and Other Organic Sorbents -- 13.2 Quantifying Natural Organic Matter-Water Partitioning of Neutral Organic Compounds -- The Organic Carbon-Water Partition Coefficient (Kiocw) -- LFER Modeling Approaches to Estimate Organic Carbon-Water Coefficients -- Effect of Temperature and Solution Composition on Kiocw.
Nonlinearity of Sorption Isotherms Due to the Presence of Black Carbon (BC) in Soils and Sediments.
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Intro -- Environmental Organic Chemistry -- Contents -- Preface -- About the Companion Website -- 1 General Topic and Overview -- 1.1 Introduction -- 1.2 Assessing Organic Chemicals in the Environment -- General Considerations -- Exposure Assessment -- 1.3 What is This Book All About? -- The Ambitious Goals of the Book -- A Short Guided Tour Through the Book -- Bibliography -- Part I Background Knowledge -- 2 Background Knowledge on Organic Chemicals -- 2.1 The Makeup of Organic Compounds -- Elemental Composition, Molecular Formula, and Molar Mass -- Electron Shells of Elements Present in Organic Compounds -- Covalent Bonding -- Bond Energies (Enthalpies) and Bond Lengths: The Concept of Electronegativity -- Oxidation State of Atoms in an Organic Molecule -- The Spatial Arrangement of Atoms in Organic Molecules -- Delocalized Electrons, Resonance, and Aromaticity -- Common Functional Groups -- 2.2 Intermolecular Forces Between Uncharged Molecules -- 2.3 Questions and Problems -- Bibliography -- 3 The Amazing World of Anthropogenic Organic Chemicals -- 3.1 Introduction -- 3.2 A Lasting Global Problem: Persistent Organic Pollutants (POPs) -- 3.3 Natural but Nevertheless Problematic: Petroleum Hydrocarbons -- 3.4 Notorious Air and Groundwater Pollutants: Organic Solvents -- BTEX Compounds -- Tertiary Dialkyl Ethers -- Polychlorinated C1- and C2-Hydrocarbons -- Volatile Methylsiloxanes (VMS) -- 3.5 Safety First: Flame Retardants All Around Us -- 3.6 How to Make Materials "Repellent": Polyfluorinated Chemicals (PFCs) -- 3.7 From Washing Machines to Surface Waters: Complexing Agents, Surfactants, Whitening Agents, and Corrosion Inhibitors -- 3.8 Health, Well-Being, and Water Pollution: Pharmaceuticals and Personal Care Products -- Pharmaceuticals -- Ingredients of Personal Care Products -- 3.9 Fighting Pests: Herbicides, Insecticides, and Fungicides.

3.10 Our Companion Compounds: Representative Model Chemicals -- 3.11 Questions -- Bibliography -- 4 Background Thermodynamics, Equilibrium Partitioning and Acidity Constants -- 4.1 Important Thermodynamic Functions -- Chemical Potential -- Fugacity -- Pressure and Fugacities of a Compound in the Gas State -- Reference States and Standard States -- 4.2 Using Thermodynamic Functions to Quantify Equilibrium Partitioning -- Fugacities of Liquids and Solids -- Activity Coefficient and Chemical Potential -- Excess Free Energy, Excess Enthalpy, and Excess Entropy -- Equilibrium Partition Constants and Standard Free Energy of Transfer -- Effect of Temperature on Equilibrium Partitioning -- 4.3 Organic Acids and Bases I: Acidity Constant and Speciation in Natural Waters -- Thermodynamic Considerations of Acid/Base Equilibrium -- Effect of Temperature on Acidity Constants -- A Few Comments on Experimental Data -- Speciation in Natural Waters -- 4.4 Organic Acids and Bases II: Chemical Structure and Acidity Constant -- Overview of Acid and Base Functional Groups -- Inductive Effects -- Resonance Effects -- Proximity Effects -- Estimation of Acidity Constants: The Hammett Relationship -- 4.5 Questions and Problems -- Bibliography -- 5 Earth Systems and Compartments -- 5.1 Introduction -- 5.2 The Atmosphere -- Vertical Structure of the Atmosphere -- Transport and Mixing -- Chemical Composition of the Atmosphere -- 5.3 Surface Waters and Sediments -- The Ocean and the Global Water Cycle -- Lakes -- Rivers -- Sediments and Sedimentation -- 5.4 Soil and Groundwater -- Structure and Composition of Soil -- Groundwater in the Saturated Zone -- 5.5 Biota -- 5.6 Questions -- Bibliography -- 6 Environmental Systems: Physical Processes and Mathematical Modeling -- 6.1 Systems and Models -- Mathematical Models: Definition and Role -- Environmental Systems and System Models.

A Case Study: Recipes for the Model Builder -- 6.2 Box Models: A Concept for a Simple World -- Linear One-Box Model with One State Variable -- From One-Box to Multi-Box Models -- 6.3 When Space Matters: Transport Processes -- Deterministic versus Random Motion: A Thought Experiment in a Train -- Mathematical Description of Transport Processes -- Continuous Models -- 6.4 Models in Space and Time -- Gauss Theorem -- Diffusion/Advection/Reaction Modeling -- 6.5 Questions and Problems -- Bibliography -- Part II Equilibrium Partitioning in Well-Defined Systems -- 7 Partitioning Between Bulk Phases: General Aspects and Modeling Approaches -- 7.1 Introduction -- 7.2 Molecular Interactions Governing Bulk Phase Partitioning of Organic Chemicals -- Gas-Liquid Phase Partitioning -- Liquid Organic Phase-Water Partitioning -- Some General Conclusions -- 7.3 Quantitative Approaches to Estimate Bulk Phase Partition Constants/Coefficients: Linear Free Energy Relationships (LFERs) -- Fragment Contribution Methods -- Single-Parameter Linear Free Energy Relationships (sp-LFERs) -- Poly-Parameter Linear Free Energy Relationships (pp-LFERs) -- 7.4 Questions -- Bibliography -- 8 Vapor Pressure (pi*) -- 8.1 Introduction and Theoretical Background -- Aggregate State and Phase Diagram: Normal Melting Point (Tm), Normal Boiling Point (Tb), and Critical Points (Tc, ) -- Thermodynamic Description of the Vapor Pressure-Temperature Relationship -- 8.2 Molecular Interactions Governing Vapor Pressure and Vapor Pressure Estimation Methods -- Enthalpy and Entropy Contributions to the Free Energy of Vaporization: Troutons Rule of Constant Entropy at the Boiling Point -- A pp-LFER Approach for Estimating the Liquid Vapor Pressure -- Entropy of Fusion and Vapor Pressure of Solids -- 8.3 Questions and Problems -- Bibliography -- 9 Solubility (Csat and Activity Coefficient ( sat) in Water.

Air-Water Partition Constant (Kiaw) -- 9.1 Introduction and Thermodynamic Considerations -- Solubilities and Aqueous Activity Coefficients of Organic Liquids, Solids, and Gases -- Concentration Dependence of the Aqueous Activity Coefficient -- Air-Water Partitioning: "The" Henry's Law Constant -- 9.2 Molecular Interactions Governing the Aqueous Activity Coefficient and the Air-Water Partition Constant -- Enthalpic and Entropic Contributions to the Excess Free Energy in Water and to the Free Energy of Air-Water Partitioning -- 9.3 LFERs for Estimating Air-Water Partition Constants and Aqueous Activity Coefficients/Aqueous Solubilities -- Air-Water Partition Constant -- 9.4 Effect of Temperature, Dissolved Salts, and pH on the Aqueous Activity Coefficient/Aqueous Solubility and on the Air-Water Partition Constant -- Effect of Temperature -- Effect of Dissolved Inorganic Salts -- Effect of pH on Aqueous Solubility and Air-Water Partitioning of Organic Acids and Bases -- 9.5 Questions and Problems -- Bibliography -- 10 Organic Liquid-Air and Organic Liquid-Water Partitioning -- 10.1 Introduction -- 10.2 Thermodynamic Considerations and Comparisons of Different Organic Solvents -- Thermodynamic Considerations -- LFERs for Evaluation and Prediction of Organic Solvent-Air and Organic Solvent-Water Partition Constants -- Effect of Temperature on the Organic Solvent-Air and Organic Solvent-Water Partition Constants -- 10.3 The Octanol-Water System: The Atom/Fragment Contribution Method for Estimation of the Octanol-Water Partition Constant -- 10.4 Partitioning Involving Organic Solvent-Water Mixtures -- 10.5 Evaporation and Dissolution of Organic Compounds from Organic Liquid Mixtures-Equilibrium Considerations -- Evaporation -- Dissolution Into Water -- 10.6 Questions and Problems -- Bibliography.

11 Partitioning of Nonionic Organic Compounds Between Well-Defined Surfaces and Air or Water -- 11.1 Introduction -- 11.2 Adsorption from Air to Well-Defined Surfaces -- Characteristics of Mineral Surfaces -- Surface-Air Partition Constants: Definition and Temperature Dependence -- sp-LFER Modeling Approach to Estimate Surface-Air Partitioning -- pp-LFER Modeling Approach to Estimate Surface-Air Partitioning -- 11.3 Adsorption from Water to Inorganic Surfaces -- Nonspecific Adsorption of Nonionic Organic Compounds to Mineral Surfaces -- Specific Adsorption of Nonionic Organic Compounds to Mineral Surfaces -- 11.4 Questions and Problems -- Bibliography -- Part III Equilibrium Partitioning in Environmental Systems -- 12 General Introduction to Sorption Processes -- 12.1 Introduction -- 12.2 Sorption Isotherms and the Solid-Water Equilibrium Distribution Coefficient (Kid) -- Qualitative Considerations -- Quantitative Description of Sorption Isotherms -- The Solid-Water Distribution Coefficient, Kid -- 12.3 Speciation (Sorbed versus Dissolved or Gaseous), Retardation, and Sedimentation -- Dissolved (fiw), Gaseous (fia), and Sorbed Fractions (fis) of a Compound in a Given System -- Retardation in Porous Media -- Sedimentation -- 12.4 Questions and Problems -- Bibliography -- 13 Sorption from Water to Natural Organic Matter (NOM) -- 13.1 The Structural Diversity of Natural Organic Matter Present in Aquatic and Terrestrial Environments -- The Complex Nature of Natural Organic Matter (NOM) -- Black Carbon and Other Organic Sorbents -- 13.2 Quantifying Natural Organic Matter-Water Partitioning of Neutral Organic Compounds -- The Organic Carbon-Water Partition Coefficient (Kiocw) -- LFER Modeling Approaches to Estimate Organic Carbon-Water Coefficients -- Effect of Temperature and Solution Composition on Kiocw.

Nonlinearity of Sorption Isotherms Due to the Presence of Black Carbon (BC) in Soils and Sediments.

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