Multimedia Environmental Models: The Fugacity Approach, 3rd Edition (Hardback) book cover

Multimedia Environmental Models

The Fugacity Approach, 3rd Edition

By J. Mark Parnis, Donald Mackay

CRC Press

336 pages | 133 B/W Illus.

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Hardback: 9780367407827
pub: 2020-07-16
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Multimedia Environmental Models: The Fugacity Approach, third edition takes a broad approach of viewing chemical behaviour in the total biosphere of connected biotic and abiotic compartments. Chemicals are subject to the laws of "mass balance", a constraint that provides the opportunity to establish quantitative expressions for chemical fate that are central to chemical management and regulatory legislation.

This book employs both the conventional concentration-based procedures, as well as those based on application of the more elegant and powerful concept of fugacity, to characterize equilibrium, steady-state distribution, and time-dependent transport between environmental phases such as air, water, and soil. Organic chemicals are emphasized because they are more easily generalized when assessing environmental behavior.

Key Features:

  • Illustrates professional approaches to calculating the fate of chemicals in the environment.
  • Explicitly details all worked examples in annotated step-by-step fashion.
  • Presents real-life freely downloadable models of use to government, industry, and private consulting professionals and students alike.
  • Clarifies symbols and notation

Table of Contents



Table of Contents

Chapter 1: Basic concepts

1.1 Introduction

1.2 The Mass Balance Concept

1.2.1 The environment as compartments

1.2.2 Closed systems at equilibrium

1.2.3 Open systems at steady state

1.2.4 Dynamic (time-variable) open systems

1.3 Steady state and equilibrium

1.4 Residence and characteristic times

1.5 Transport Mechanisms

1.6 Key Chemical Properties

1.6.1 Partition ratios

1.6.2 Hydrophobicity

1.6.3 Vapor pressure

1.6.4 Fugacity

1.6.5 Ionization

1.6.6 Reactivity and persistence

Chapter 2: Equilibrium Partitioning

2.1 Partitioning Theory

2.1.1 Introduction

2.1.2 Fugacity and activity

2.2 Properties of Pure Substances

2.3 Properties of Solutes

2.3.1 Solution in the gas phase

2.3.2 Solution in liquid phases

2.3.3 Solutions of ionizing substances

2.4 Partition Ratios

2.4.1 Fugacity and solubility relationships

2.4.2 Air-water partitioning

2.4.3 Octanol-water partitioning

2.4.4 Octanol-air partitioning

2.4.5 Solubility in water

2.4.6 Solubility in octanol

2.4.7 Solubility of a substance “in itself”

2.4.8 Partitioning at interfaces

2.5 Theoretical Approaches to Estimating Partition Ratios and other Properties.

2.5.1 Quantitative structure property relationships

2.5.2 Polyparameter Linear Free Energy Relationship

2.5.3 Solvation Theory Approaches

2.5.4 Key Environmental Thermodynamic Properties

2.6 Environmental Partition Ratios and Z Values

2.6.1 Introduction

2.6.2 Organic carbon-water partition ratios

2.6.3 Lipid-water and fish-water partition ratios

2.6.4 Mineral matter-water partition ratios

2.6.5 Aerosol-air partition ratios

2.6.6 Other partition ratios

2.7 Multimedia Partitioning Calculations

2.7.1 The concentration-based approach

2.7.2 The fugacity-based approach

2.7.3 Sorption by dispersed phases

2.7.4 Maximum fugacity

2.7.5 Solutes of negligible volatility

2.7.6 Some environmental implications

Chapter 3: Advection and Reaction

3.1 Introduction

3.2 Advection

3.2.1 Advection calculations

3.2.2 Advection, fugacity and D values

3.2.3 Advective processes

3.2.4 Advection as a Pseudo Reaction

3.3 Degradation reactions

3.3.1 Introduction

3.3.2 Reaction rate expressions

3.3.3 Non-first-order kinetics

3.3.4 Partition ratio approach to chemical degradation

3.3.5 Fugacity approach to chemical degradation

3.4 Advection and Degradation

3.4.1 Combining advection and degradation processes

3.4.2 Residence Time for Advective and Reactive Systems

3.4.3 Dynamic (non-steady state) calculations

3.5 Summary

Chapter 4: Transport Within and Between Compartments

4.1 Steady-State Diffusive Processes

4.1.1 Introduction

4.1.2 Non-diffusive processes

4.1.3 Diffusive processes

4.1.4 Diffusive mixing within a phase

4.1.5 Mass-transfer coefficients

4.1.6 Diffusion with D values in fugacity format

4.1.7 Diffusion in porous media

4.2 Diffusion Between Phases

4.2.1 Diffusivity and the mass-transfer coefficient approach

4.2.2 Fugacity / D-value approach

4.2.3 Measuring transport D-values

4.2.4 Combining series and parallel processes

4.3 D-Values in Multimedia Calculations

4.3.1 Introduction

4.3.2 D-values in intermedia fugacity-based models

4.3.3 Equations for mass balance in intermedia fugacity-based models

Chapter 5: Evaluative Fugacity Models and Calculations

5.1 Level I Models

5.2 Level II Models and Calculations

5.3 Level III Models and Calculations

5.4 Level IV Models and Calculations

5.5 The EQC Model

Chapter 6: Site-specific Fugacity Models and Calculations

6.1 Site-specific Models

6.1.1 Introduction

6.1.2 Model-Building Strategies

6.2 Air-water exchange: The AirWater Model

6.3 Surface soil run-off and infiltration: The Soil Model

6.4 Modelling sediments: The Sediment Model

6.5 Quantitative Atmosphere-Water-Sediment: The “QWASI” model for Lakes

6.5.1 QWASI dynamic model

6.6 Multi-segment Models: The QWASI Model for Rivers

6.6.1 Eulerian and Lagrangian Coordinate Systems

6.7 Chemical fate in sludge amended soils and in biopiles. The BASL4 model.

6.8 Long-range transport: The TaPL3 model and Characteristic Travel Distances

6.9 Urban Environmental Models: The Multimedia Urban Model (MUM)

6.10 Indoor Air Models

6.11 Continental and Global models

Chapter 7: Chemical uptake by organisms

7.1 Bioaccumulation, Bioconcentration, Biomagnification, TMFs: The “FISH” model.

7.2 Aquatic Food Webs

7.3 Bioaccumulation in Air-breathing Organisms

7.4 Multi-compartment/PBPK/TK models

Chapter 8: Human Health

8.1 Comprehensive multi-media models including humans (E.g. the RAIDAR model).

8.2 The PBT-LRT Attributes and the Stockholm Convention

8.3 Concluding Remarks

Appendix A: Properties of Chemicals of Environmental Concern

Appendix B: Units


About the Authors

Don Mackay: Don is an internationally renowned engineer and scientist, the acknowledged pioneer of fugacity-based modelling applications in environmental fate and exposure methodology. Born in Glasgow, Scotland, Don is a graduate of the University of Glasgow and is now Professor Emeritus in the School of the Environment and Director Emeritus of the Canadian Environmental Modelling Centre, both at Trent University. He is also Professor Emeritus in the Department of Chemical Engineering and Applied Chemistry of the University of Toronto where he taught for some 30 years, and where he established himself as a pioneer of multimedia modelling in environmental science. Moving to Trent University in 1995, he contributed to the growth and maturation of the environmental science program, and established the Canadian Environmental Modelling Centre, which he led until his official retirement in 2002. Since that time, Don has continued to work in the field, producing over 750 articles, many books and numerous reports during his career. His principal research has been on the environmental fate of toxic substances and has included studies of numerous partitioning and transport processes in the environment, the focus being on organic contaminants. Recent work has included the extension of the environmental models to include food uptake and pharmacokinetic processes and their application as components of chemical risk assessments by regulatory agencies world-wide. The recipient of the Order of Canada and many other awards, Don is a leading figure in the field of environmental fate modelling. An accomplished stone figure carver, Don lives with his wife Ness in Peterborough Ontario, where he continues to work in the area of environmental modelling.

Mark Parnis: Mark is a physical chemist with a background in quantum mechanics, spectroscopy and kinetics. Born in Calgary Alberta, Mark graduated from the University of Toronto with a Ph.D. in physical inorganic chemistry. After working in the NRC Laser Chemistry Group in Ottawa, he joined Trent University Chemistry Department in 1989, where he has taught inorganic, physical and theoretical chemistry. Early on in his research career, he worked in on the photochemistry and spectroscopic characterization of metal atom reaction products with small organic molecules in low-temperature matrices. This work lead to studies of organic cation spectroscopy and the study of ion decomposition products in matrices. Later in his career, he joined forces with Don Mackay to form the Chemical Properties Research Group, focusing on the techniques for estimating physico-chemical properties of molecular species with an emphasis on environmental modelling applications. He is currently the Director of the Canadian Environmental Modelling Centre at Trent University. Mark is also an accomplished musician and has recorded and produced several commercially available recordings. He lives with his wife Christine in Peterborough Ontario, where he continues to teach and work at Trent University.

Subject Categories

BISAC Subject Codes/Headings:
SCIENCE / Chemistry / General