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Henry's Law Constants

Rolf Sander

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Atmospheric Chemistry Division

Max-Planck Institute for Chemistry
Mainz, Germany

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Henry's Law Constants

Notes

References

Errata

Contact, Impressum, Acknowledgements

When referring to the compilation of Henry's Law Constants, please cite this publication:

R. Sander: Compilation of Henry's law constants (version 4.0) for water as solvent, Atmos. Chem. Phys., 15, 4399-4981 (2015), doi:10.5194/acp-15-4399-2015

Henry's Law Constants → Organic species with chlorine (Cl) → Chlorocarbons with nitrogen (C, H, O, N, Cl) → 2,4,5,6-tetrachloro-1,3-dicyanobenzene

FORMULA:C8Cl4N2
TRIVIAL NAME: chlorothalonil
CAS RN:1897-45-6
STRUCTURE
(FROM NIST):
InChIKey:CRQQGFGUEAVUIL-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
5.0×101 Kawamoto and Urano 1989 M
1.7×10−2 Mackay et al. 2006d V
3.9×101 MacBean 2012b X 137)
4.5×101 Armbrust 2000 C
6.5×101 Zhang et al. 2010 Q 107) 108)
1.5 Zhang et al. 2010 Q 107) 109)
6.9×101 Zhang et al. 2010 Q 107) 110)
2.7×101 Zhang et al. 2010 Q 107) 111)
5.8 Hilal et al. 2008 Q
6.5×101 Meylan and Howard 1991 Q

References

  • Armbrust, K. L.: Pesticide hydroxyl radical rate constants: Measurements and estimates of their importance in aquatic environments, Environ. Toxicol. Chem., 19, 2175-2180, doi:10.1897/1551-5028(2000)019<2175:PHRRCM>2.3.CO;2, 2000.
  • Hilal, S. H., Ayyampalayam, S. N., and Carreira, L. A.: Air-liquid partition coefficient for a diverse set of organic compounds: Henry's law constant in water and hexadecane, Environ. Sci. Technol., 42, 9231-9236, doi:10.1021/ES8005783, 2008.
  • Kawamoto, K. and Urano, K.: Parameters for predicting fate of organochlorine pesticides in the environment (I) Octanol-water and air-water partition coefficients, Chemosphere, 18, 1987-1996, doi:10.1016/0045-6535(89)90482-7, 1989.
  • MacBean, C.: The Pesticide Manual, British Crop Production Council, 2012b.
  • Mackay, D., Shiu, W. Y., Ma, K. C., and Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Nitrogen and Sulfur Containing Compounds and Pesticides , CRC/Taylor & Francis Group, 2006d.
  • Meylan, W. M. and Howard, P. H.: Bond contribution method for estimating Henry's law constants, Environ. Toxicol. Chem., 10, 1283-1293, doi:10.1002/ETC.5620101007, 1991.
  • Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., and Goss, K.-U.: Assessment of chemical screening outcomes based on different partitioning property estimation methods, Environ. Int., 36, 514-520, doi:10.1016/J.ENVINT.2010.03.010, 2010.

Type

Table entries are sorted according to reliability of the data, listing the most reliable type first: L) literature review, M) measured, V) VP/AS = vapor pressure/aqueous solubility, R) recalculation, T) thermodynamical calculation, X) original paper not available, C) citation, Q) QSPR, E) estimate, ?) unknown, W) wrong. See Section 3.1 of Sander (2015) for further details.

Notes

107) Data taken from the supplement.
108) Calculated using the EPI Suite (v4.0) method.
109) Calculated using the SPARC (v4.2) method.
110) Calculated using the COSMOtherm (v2.1) method.
111) Calculated using the ABSOLV (ADMEBoxes v4.1) method.
137) Value given here as quoted by HSDB (2015).

The numbers of the notes are the same as in Sander (2015). References cited in the notes can be found here.

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