Chemodynamics and Environmental Modeling: An Introduction

1: Textbook.- 1 Why Model Chemical Exposure?.- 1.1 Introduction.- 1.2 Good Modeling Practice.- 2 Compartment Systems.- 2.1 Compartments.- 2.2 Mass Balance / Linear Differential Equations.- 2.3 Differential Equation Systems.- 2.4 Numerical Solution Methods for Ordinary Differential Equations.- 3 Transport and Transformation Processes.- 3.1 Diffusion.- 3.2 Dispersion.- 3.3 Advection (Convection).- 3.4 Combination of Diffusion, Dispersion and Advection.- 3.5 Reaction, Metabolism and Elimination.- 3.6 Combination of Dispersion, Advection and Elimination.- 3.7 Numerical Solution of the Dispersion-Advection Equation.- 4 Partitioning of Chemicals in the Environment.- 4.1 Division into Phases.- 4.2 The Partition Coefficient.- 4.3 Partition Coefficients for Dissociating Chemicals.- 4.4 Combination of Partition Coefficients.- 4.5 About Equilibrium.- 5 Multi-Media Models.- 5.1 Introduction.- 5.2 Partition Models for Multi-Compartment Systems.- 5.3 'Mackay Models'.- 5.4 What Do These Models Tell Us?.- 5.5 Regional Exposure Model.- 6 Contaminants in Surface Water.- 6.1 Introduction.- 6.2 Analytical Steady-State Surface Water Model WATER.- 6.3 Dynamic Numerical TOXRIV Model.- 6.4 Two-Dimensional Approach.- 6.5 How to Obtain Hydrological Data.- 6.6 Contaminants in Waste Water Treatment Plants.- 7 Transport and Transformation of Compounds in Soil.- 7.1 Soil and Its Functions.- 7.2 Transport Processes of Substances in Soil.- 7.3 SOIL - Analytical Solutions for Vertical Transport in Soil.- 7.4 Comment.- 7.5 Discrete Cascade Model BUCKETS.- 8 Atmospheric Transport Models.- 8.1 Introduction.- 8.2 Model Approaches AIR and PLUME.- 9 Uptake by Plants.- 9.1 Significance of the Problem.- 9.2 Anatomical and Physiological Principles of Plants.- 9.3 PLANT Model.- 9.4 Limitations.- 10 Model for Food Chains.- 10.1 Problem Definition.- 10.2 Mathematical Formulation of the CHAIN Model.- 11 Data Estimation.- 11.1 Some Words on Data Quality and Data Estimation.- 11.2 Calculation of Molar Mass.- 11.3 Partition Coefficient n-Octanol to Water Kow.- 11.4 Partition Coefficient Organic Carbon to Water Koc.- 11.5 Partition Coefficient Between Air and Water KAW.- 11.6 Estimation of Bioconcentration Factors for Biota.- 11.7 Molecular Diffusion Coefficients.- 11.8 Substance Database.- Solutions of the Exercises.- References.- 2: CemoS User's Manual.