Critical Review and Recommended Values for the Physical-Chemical Property Data of 15 Polycyclic Aromatic Hydrocarbons at 25 °C

Abstract

Accurate physical-chemical properties are of fundamental importance for interpreting and simulating the environmental fate and transport behavior of polycyclic aromatic hydrocarbons (PAHs). A complete set of thermodynamically consistent property data (vapor pressure, aqueous solubility, octanol solubility, octanol−water partition coefficient, octanol−air partition coefficient, and air−water partition coefficient) for 15 PAHs [naphthalene (Nap), acenaphthylene (Acy), acenaphthene (Ace), fluorene (Fluo), phenanthrene (Phe), anthracene (Ant), fluoranthene (Flu), pyrene (Pyr), chrysene (Chry), benzo[a]anthracene (BaA), benzo[b]fluoranthene (BbF), benzo[k]fluoranthene (BkF), benzo[a]pyrene (BaP), dibenzo[a,h]anthracene (DBA), indeno[1,2,3-c,d]pyrene (IP), and benzo[g,h,i]perylene (BghiP)] is derived from measured data reported in the literature. First, literature-derived values (LDVs) at 25 °C for each property and compound are obtained by averaging, regression, and extrapolation. Then the LDVs for each compound are adjusted to conform to the thermodynamic relationships between them using a least-squares adjustment procedure. The influence of the mutual solubility of octanol and water on phase partitioning is taken into account in the adjustment of K OW . Compared to other semivolatile organic compounds, the LDVs for the PAHs display a high degree of thermodynamic consistency and require only minor adjustments. The LDVs and the adjusted values for all properties show highly linear regressions with molar mass.