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The Application of Fugacity and Activity to Simulating the Environmental Fate of Organic Contaminants

The concept of fugacity, which is widely used in chemical processing calculations, has also been successfully applied to a variety of environmental simulations of the fate and transport of organic contaminants. The challenges of estimating fugacities in environmental phases are discussed, especially for ill-defined phases such as soils, sediments, and biota for which activity coefficients and molar volumes cannot be measured. It is shown that by lumping these quantities and a reference fugacity in a single parameter, empirical partition coefficient data can be used to deduce fugacities and thus the relative equilibrium status between phases and directions of diffusive transport. For assessments of substances that display narcosis, chemical activities, which can be readily deduced from fugacities, can provide valuable estimates of the proximity of calculated or measured environmental concentrations to potentially toxic levels. Five illustrations are presented to demonstrate the value of applying the fugaci...

Authors:   Don Mackay; Jon A. Arnot
Journal:   Journal of Chemical & Engineering Data
Year:   2011
DOI:   10.1021/je101158y
Publication date:   02-03-2011
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