Physicochemical properties of polycyclic aromatic hydrocarbons: Aqueous solubilities,<i>n</i>-octanol/water partition coefficients, and Henry's law constants

Abstract

Abstract Aqueous solubilities, n-octanol/water partition coefficients (Kows), and Henry's law constants were determined for a range of polycyclic aromatic hydrocarbons (PAHs) using a generator-column, slow-stirring, and gas-purge method, respectively. The currently obtained data were compared to available literature data. For seven of the PAHs no Kows previously were determined with the slow-stirring method. For four of the PAHs the present study reports the first experimental Henry's law constants. Relationships between subcooled liquid solubilities, Kows, and Henry's law constants as a function of molar volume are discussed. A consistent data set was obtained, for which an excellent correlation was found between subcooled liquid solubility and molar volume. A linear fit did not accurately describe the relationship between log Kow and molar volume. This is probably due to a decreasing solubility in n-octanol with increasing molar volume. Finally, a high correlation was found between Henry's law constant and molar volume. The presently obtained dataset can be used to predict the fate and behavior of unsubstituted homocyclic PAHs.