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Henry's Law Constants

www.henrys-law.org

Rolf Sander

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 ConstantsOrganic species with chlorine (Cl)Chlorocarbons (C, H, Cl) → 1,1,1-trichloro-2,2-bis-(4-chlorophenyl)-ethane

FORMULA:C14H9Cl5
TRIVIAL NAME: DDT; p,p'-DDT
CAS RN:50-29-3
STRUCTURE
(FROM NIST):
InChIKey:YVGGHNCTFXOJCH-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
9.1×10−1 Shen and Wania 2005 L 143)
9.1×10−1 Shen and Wania 2005 L 144)
1.9×10−1 Mackay and Shiu 1981 L
9.0×10−1 7500 Cetin et al. 2006 M
1.2 Altschuh et al. 1999 M
7.7×10−1 Fendinger et al. 1989 M 126)
1.2 Fendinger et al. 1989 M 245)
Mackay et al. 2006d V 221)
1.7×10−1 Ballschmiter and Wittlinger 1991 V
3.4×10−1 Calamari et al. 1991 V 9)
4.2×10−1 Suntio et al. 1988 V 9)
6.1×10−1 Caron et al. 1985 V
3.7×10−1 Yoshida et al. 1983 V
1.3×10−1 Burkhard and Guth 1981 V
2.5×10−1 Mackay and Leinonen 1975 V
1.9×10−2 7800 Paasivirta et al. 1999 T
1.7×10−1 Suntio et al. 1988 C 255)
2.0×10−1 Ryan et al. 1988 C
6.4×10−1 Zhang et al. 2010 Q 107) 108)
6.2×10−1 Zhang et al. 2010 Q 107) 109)
1.6×101 Zhang et al. 2010 Q 107) 110)
2.0×10−1 Zhang et al. 2010 Q 107) 111)
6.7×10−1 Hilal et al. 2008 Q
2.8×10−1 Brimblecombe 1986 ? 28)

References

  • Altschuh, J., Brüggemann, R., Santl, H., Eichinger, G., and Piringer, O. G.: Henry's law constants for a diverse set of organic chemicals: Experimental determination and comparison of estimation methods, Chemosphere, 39, 1871-1887, doi:10.1016/S0045-6535(99)00082-X, 1999.
  • Ballschmiter, K. and Wittlinger, R.: Interhemisphere exchange of hexachlorocyclohexanes, hexachlorobenzene, polychlorobiphenyls, and 1,1,1-trichloro-2,2-bis(p-chlorophenyl)ethane in the lower troposphere, Environ. Sci. Technol., 25, 1103-1111, doi:10.1021/ES00018A014, 1991.
  • Brimblecombe, P.: Air Composition & Chemistry, Cambridge University Press, Cambridge, 1986.
  • Burkhard, N. and Guth, J. A.: Rate of volatilisation of pesticides from soil surfaces; comparison of calculated results with those determined in a laboratory model system, Pestic. Sci., 12, 37-44, doi:10.1002/PS.2780120106, 1981.
  • Calamari, D., Bacci, E., Focardi, S., Gaggi, C., Morosini, M., and Vighi, M.: Role of plant biomass in the global environmental partitioning of chlorinated hydrocarbons, Environ. Sci. Technol., 25, 1489-1495, doi:10.1021/ES00020A020, 1991.
  • Caron, G., Suffet, I. H., and Belton, T.: Effect of dissolved organic carbon on the environmental distribution of nonpolar organic compounds, Chemosphere, 14, 993-1000, doi:10.1016/0045-6535(85)90020-7, 1985.
  • Cetin, B., Ozer, S., Sofuoglu, A., and Odabasi, M.: Determination of Henry's law constants of organochlorine pesticides in deionized and saline water as a function of temperature, Atmos. Environ., 40, 4538-4546, doi:10.1016/J.ATMOSENV.2006.04.009, 2006.
  • Fendinger, N. J., Glotfelty, D. E., and Freeman, H. P.: Comparison of two experimental techniques for determining air/water Henry's law constants, Environ. Sci. Technol., 23, 1528-1531, doi:10.1021/ES00070A013, 1989.
  • 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.
  • Mackay, D. and Leinonen, P. J.: Rate of evaporation of low-solubility contaminants from water bodies to atmosphere, Environ. Sci. Technol., 9, 1178-1180, doi:10.1021/ES60111A012, 1975.
  • Mackay, D. and Shiu, W. Y.: A critical review of Henry's law constants for chemicals of environmental interest, J. Phys. Chem. Ref. Data, 10, 1175-1199, doi:10.1063/1.555654, 1981.
  • 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.
  • Paasivirta, J., Sinkkonen, S., Mikkelson, P., Rantio, T., and Wania, F.: Estimation of vapor pressures, solubilities and Henry's law constants of selected persistent organic pollutants as functions of temperature, Chemosphere, 39, 811-832, doi:10.1016/S0045-6535(99)00016-8, 1999.
  • Ryan, J. A., Bell, R. M., Davidson, J. M., and O'Connor, G. A.: Plant uptake of non-ionic organic chemicals from soils, Chemosphere, 17, 2299-2323, doi:10.1016/0045-6535(88)90142-7, 1988.
  • Shen, L. and Wania, F.: Compilation, evaluation, and selection of physical-chemical property data for organochlorine pesticides, J. Chem. Eng. Data, 50, 742-768, doi:10.1021/JE049693F, 2005.
  • Suntio, L. R., Shiu, W. Y., Mackay, D., Seiber, J. N., and Glotfelty, D.: Critical review of Henry's law constants for pesticides, Rev. Environ. Contam. Toxicol., 103, 1-59, doi:10.1007/978-1-4612-3850-8_1, 1988.
  • Yoshida, K., Shigeoka, T., and Yamauchi, F.: Non-steady state equilibrium model for the preliminary prediction of the fate of chemicals in the environment, Ecotoxicol. Environ. Saf., 7, 179-190, doi:10.1016/0147-6513(83)90064-7, 1983.
  • 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

9) Value at T = 293 K.
28) Value at T = 288 K.
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.
126) Value at T = 296 K.
143) Literature-derived value.
144) Final adjusted value.
221) Mackay et al. (2006d) list a vapor pressure p, a solubility c, and a Henry's law constant calculated as p/c. However, the data are internally inconsistent and deviate by more than 10 %.
245) Measured with the wetted-wall column at room temperature.
255) Value for T = 293... 298 K.

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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