Chemical Property Estimation Theory and Application

About this book

Our world is widely contaminated with damaging chemicals, and companies create thousands of new, potentially dangerous chemicals each year. Due to the difficulty and expense of obtaining accurate measurements and the unreliability of reported values, we know surprisingly little about the properties of these contaminants. Determining the properties of chemicals is critical to judging their impact on environmental quality and in making decisions about emission rates, clean-up, and other important public health issues. "Chemical Property Estimation" describes modern methods of estimating chemical properties, methods which cost much less than traditional laboratory techniques and are sufficiently accurate for most environmental applications. Estimation methods are used to screen chemicals for testing, design monitoring and analysis methods, design clean-up procedures, and verify experimental measurements.This book discusses key methods for estimating chemical properties and considers their relative strengths and weaknesses. Several chapters are devoted to the partitioning of chemicals between air, water, soil, and biota; and properties such as solubility, vapor pressure, and chemical transport. Each chapter begins with a review of relevant theory and background information explaining the applications and limitations of each method. Sample calculations and practical advice on how and when to use each method are included as well. Each method is evaluated for accuracy and reliability. Computer software, databases, and internet resources are evaluated, as well as other supplementary material, such as fundamental constants, units of measure, and more.

Contents

Estimating the Properties of Chemicals: The Foundation of Environmental Research Introduction Why We Estimate Chemical Properties Predicting Environmental Partitioning and Transport Prganization of the Book Units of Measure Concepts and Theory of Property Estimation Introduction Quantitative Property-Property Relationships Quantitative Structure-Property Relationships References Boiling Point and Melting Point Introduction Methods of Estimating Normal Boiling Point Methods of Estimating Melting Point Density and Molar Volume Introduction Estimation Methods Sensitivity to Environmental Parameters and Method Error References Surface Tension and Parachor Introduction Estimation Sensitivity to Environmental Parameters and Method Error References Vapor Pressure Introduction A Vapor Pressure Model Methods of Estimating Saturation Vapor Pressure Vapor Pressure and Air/Liquid Partitioning of Chemicals in Mixtures Sensitivity to Environmental Parameters and Method Error References Aqueous Solubility and Activity Coefficient Introduction Background Methods of Estimating Aqueous Solubility Sensitivity to Environmental Parameters and Method Error References Air-Water Partition Coefficient Introduction Background Estimation Methods Sensitivity to Environmental Parameters and Method Error References Octanol-Water Partition Coefficient Introduction Background Estimation Methods Sensitivity to Environmental Parameters and Method Error References Soil and Sediment Sorption Coefficient Introduction Background Estimation Methods Sensitivity to Environmental Parameters and Method Error References Bioconcentration Factor and Related Parameters Introduction A Bioconcentration Model Methods of Estimating Fish Bioconcentration Factors Methods of Estimating Bioaccumulation Factors in Cattle and Dairy Products Methods of Estimating Bioaccumulation Factors in Plants and Vegetables References Diffusivity Introduction Estimation Methods References Volatilization from Soils Introduction Chemical Transport Between Soil and Air Methods of Estimating the Rate of Volatilization from Soil Model Sensitivity and Method Error References Appendices

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