1st Edition

Chemical Property Estimation Theory and Application

By Edward Baum Copyright 1997

    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. The 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.

    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

    Biography

    Edward Baum

    "Baum offers one of only a few resources on the subject, clearly the most up-to-date... an ambitious effort to compile the theory and application of chemical estimation methods... He fills the gap where measured data on the properties of an ever-increasing number of chemicals in use are absent, thus giving environmental engineers, health and safety scientists, and other applications-oriented professionals a firmer basis on which to make evaluations, predictions, or decisions."
    -CHOICE