Chemodynamics and Environmental Modeling An Introduction Part 1: Textbook Stefan Trapp Michael Matthies Part 2: CemoS User`s Manual Guido Baumgarten Bernhard Reiter Sven Scheil Stefan Schwartz Jan-Oliver Wagner includes Chemical Exposure Model System (CemoS) v1.10 English on disk Springer 1998 . XVI, 285 pp. 3 1/2" disk. ISBN 3-540-63096-1 Hardcover DM 128,-; £ 49,-; FF 483,-; Lit. 141.360; öS 934,40; sFr 116,50; US $ 79,95 System requirements: IBM oder IBM-kompatible PCs. Preface Table of Contents (Part I) Units and Abbreviations Indices and Symbols 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 in 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 Waters 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 A Word 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 Bioconcentration Factor 11.7 Molecular Diffusion Coefficients 11.8 Substance Database Solutions to the Exercises References Table of Contents (Part II) 1 Tutorial 2 Desktop 2.1 Help System 2.2 Using the Mouse 2.3 Using the Keyboard 2.4 Menu 2.5 Windows 2.5.1 Status Window 2.5.2 Protocol Window 2.5.3 Table Window 2.5.4 Graphic Window 2.6 General Dialog Elements 2.6.1 Buttons 2.6.2 Input lines 2.6.3 Input fields 2.6.4 Comment field 2.6.5 Selection fields 2.6.6 List boxes 2.7 Standard Dialogs 2.7.1 File Dialog 2.7.2 Change directory 2.7.3 Changing Colours 2.7.4 Window List 2.7.5 Message Window 2.7.6 Information Window 2.7.7 Address Window 2.7.8 System information Window 3 Menu Commands 3.1 Menu Program 3.1.1 Import 3.1.2 Export As 3.1.3 DOS Shell 3.1.4 Change Dir 3.1.5 Exit 3.2 Menu Substance 3.2.1 New Substance 3.2.2 Edit Substance 3.2.3 Load Substance 3.2.4 Save Substance 3.2.5 Delete Substance 3.2.6 Submenu Database 3.3 Menu Model 3.3.1 Submenu Active Model 3.3.2 Parameter input 3.3.3 Submenu Scenario 3.3.4 Submenu Model Configurations 3.3.5 Start Simulation 3.3.6 Show Graphics 3.4 Menu Desktop 3.4.1 Colours 3.4.2 Lines 3.4.3 Hints 3.4.4 Warnings 3.4.5 Comment Watch 3.4.6 Long Numbers 3.4.7 Desktop Load 3.4.8 Desktop Save 3.4.9 Desktop Save As 3.5 Menu Windows 3.5.1 Next Window 3.5.2 Previous Window 3.5.3 Windowsize/-position 3.5.4 Zoom Window 3.5.5 Cascade 3.5.6 Tile 3.5.7 Window List 3.6 Menu Help 3.6.1 Help Contents 3.6.2 Help Desktop 3.6.3 Tutorial 3.6.4 Help on the Active Model 3.6.5 Help Index 3.6.6 Help about Help 3.6.7 Info 4 Description of the Model Interchange Format 4.1 Further Processing of CemoS MIF Files 4.2 Creation of MIF Files for CemoS 4.3 Table of all scripts for Further Processing 5 Data Input 5.1 Input Substance Data 5.2 Input Model Data 5.3 Load Substance Data 5.4 Load Scenarios 5.5 Import Data 5.5.1 Dialog Contents of Import File 5.6 Estimate Input Data 5.6.1 Dialog Estimation functions 5.7 Comment Input Data 5.7.1 Dialog Comment 6 Data Output 6.1 Output to Screen 6.2 Dialog Choose Graphic 6.3 Export Data 6.4 Output to Printer 6.5 Output to File 6.6 Output of Tables 7 Carrying out Simulation 7.1 Substance Data Input 7.1.1 Dialog Substance Data Input 7.2 Substance Data Output 7.3 Manage Substances 7.3.1 Load Substance 7.3.2 Save Substance 7.3.3 Delete Substance 7.3.4 New Database 7.3.5 Open Database 7.3.6 Merge Databases 7.3.7 Delete Database 7.4 Select Models 7.5 Model Parameter Input 7.5.1 Dialog Parameter groups 7.6 Model Parameter Output 7.7 Use of Scenarios 7.7.1 Dialog Scenarios 7.7.2 Load Scenario 7.7.3 Save Scenario 7.7.4 Save Scenario as 7.7.5 Delete Scenario 7.7.6 Scenario Directory 8 Substance Data 9 Models 9.1 Air 9.2 Buckets 9.3 Chain 9.4 Level 1 9.5 Level 2 9.6 Plant 9.7 Plume 9.8 Soil 9.9 Water 10 Estimation Functions 10.1 Estimation Functions for Substance Data 10.1.1 Estimation of Molar Mass from Sum Formula 10.1.2 Estimation of Partition Coefficient Air/Water from Molar Mass, Water Solubility and Vapour Pressure 10.1.3 Estimations of the Partition Coefficient Organic Carbon/Water - By Karickhoff (1981) - By Schwarzenbach and Westall (1981) - From Water Solubility; by Kenaga and Goring (1980) - From Water Solubility; by Chiou (1979) 10.1.4 Estimations of the Partition Coefficient octanol/Water - From Water Solubility, Melting Point and Molar Mass; by Yalkowski and Valvani (1980) - By Karickhoff (1981) - By Schwarzenbach and Westall (1981) 10.1.5 Estimation of BCF - By Veith - By Isnard and Lambert (1988) - From Water Solubility; by Isnard and Lambert (1988) 10.1.6 Estimation of Diffusion Coefficient for Air from Molar Mass and Steam as a Reference 10.1.7 Estimation of Diffusion Coefficient for Water from Molar Mass with Oxygen as a Reference 10.1.8 Estimation of Water Solubility by Yalkowski and Valvani (1980) 10.2 Estimations of model parameters 10.2.1 Estimation of K_d from OC and K_OC 10.2.2 Estimation of Gaseous Deposition Velocity from Molar Mass 10.2.3 Estimation of Volatility Rates - For flowing Waters; by Southworth - For Oceans; by Liss and Slater - For Lakes; by Mackay and Yeun 10.2.4 Estimation of Advective Transport Velocity in Soil 10.2.5 Estimation of the Total Dispersion Coefficient in Soil 10.2.6 Estimations of the Transportation Stream Concentration Factor - By Briggs (1982) - By Hsu et al. (1991) 10.2.7 Estimation of Particle Fraction 10.2.8 Estimation of Concentration in the Soilwater 10.2.9 Estimations of the Partition Coefficient Roots/Water - From lipid-, Water-content, root density and log K_OW - From root density and log K_OW ; according to Briggs et al. (1982) - From root density and log K_OW ; by Trapp und Pussemier (1991) 10.2.10 Estimation of Partition Coefficient Leaves/Atmosphere - From lipid-, Water-content, plantdensity, log K_OW and K_AW ; by Briggs et al. (1983) - From density of plant, log K_OW and K_AW ; by Briggs et al. (1983) 10.2.11 Estimation of Partition Coefficient Plant/Water 10.2.12 Estimation of Partition Coefficient Sediment/Water 10.2.13 Estimation of the Partition Coefficient Soil/Water 11 Standard Procedures 11.1 Standard correction of K_AW 11.2 Standard correction of K_d 11.3 Error functions erf and erfc 11.4 Exponential function and logarithm 11.5 Logarithmic wind profile 12 Technical Remarks 12.1 Program Development 12.2 Design Decisions 12.3 Hard- and Software Requirements 12.4 Software Remarks 12.5 History 12.6 Known Bugs Index (for both parts)