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Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons
Experimental thermochemical properties of benzene, toluene, and 63 polycyclic aromatic hydrocarbons, published within the period 1878–2008 (over 350 references), are reported. Available experime...

Physical-Chemical Property Data for Dibenzo-p-dioxin (DD), Dibenzofuran (DF), and Chlorinated DD/Fs: A Critical Review and Recommended Values

J. Phys. Chem. Ref. Data 37, 1997 (2008); doi:10.1063/1.3005673

Published 14 November 2008

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Annika Åberg
Department of Chemistry, Umeå University, SE-901 87 Umeå, Sweden and Geo Innova AB, Teknikringen 1, SE-583 30 Linköping, Sweden

Matthew MacLeod
Institute for Chemical and Bioengineering, Safety and Environmental Technology Group, ETH Zürich HCI G129, CH-8093 Zürich, Switzerland

Karin Wiberg
Department of Chemistry, Umeå University, SE-901 87 Umeå, Sweden
Polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) are of global concern due to their persistence, their tendency to bioaccumulate, and their extremely high toxicity. The fate of the PCDD/Fs in the environment is largely determined by their physical-chemical properties, such as solubility in water (SW, mol  m−3), solubility in octanol (SO, mol  m−3), and vapor pressure (P, Pa). It is not unusual that the range of reported values for a given property varies over several orders of magnitude, especially for the highly chlorinated congeners, and consequently, it is a challenge to select physical-chemical property data from the literature for use in chemical fate and risk assessments. In the current study, physical-chemical property data [P, SW, SO, Henry's law constant (H), partitioning coefficients between octanol-water (KOW) and octanol-air (KOA)] for 15 DDs and 17 DFs at 293–299  K are compiled from the literature and evaluated to select literature derived values that are then adjusted to conform to thermodynamic constraints using a least-squares adjustment procedure. We also present an analysis of available data on internal energies of phase change (DeltaUA, DeltaUW, DeltaUO, DeltaUOW, DeltaUAW, DeltaUOA) at 298  K, which describe the temperature dependence of the partitioning properties. The final adjusted values (FAVs) derived from this study are recommended as physical-chemical property data for PCDD/Fs for use in environmental fate modeling. The FAVs for internal energies of phase change can be used as a first approximation for estimating properties at temperatures other than 298  K. ©2008 American Institute of Physics
History: Received 2 May 2008; revised 6 September 2008; accepted 16 September 2008; published 14 November 2008
Permalink: http://link.aip.org/link/?JPCRBU/37/1997/1
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KEYWORDS and PACS

Keywords
PACS
  • 64.75.Bc
    Solubility
  • 82.60.Lf
    Thermodynamics of solutions (chemistry)
  • YEAR: 2008

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PUBLICATION DATA

ISSN:
0047-2689 (print)   1529-7845 (online)
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AIP is a member of CrossRef NIST

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