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Environmental fate & pathways

Henry's Law constant

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Reference
Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Scientifically accepted calculation method.
Principles of method if other than guideline:
The Henry´s Law Constant of the substance was calculated based on QSAR methods using the computer program from US-EPA (EPIWIN software: HENRYWIN Program v3.20).
GLP compliance:
no
Remarks:
Not applicable.
H:
0.061 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Bond Method estimation.
Conclusions:
The study report describes a scientifically accepted calculation method to determine the Henry´s Law Constant using the US-EPA software HENRYWIN v3.20.No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Executive summary:

The Henry´s Law constant of the test substance was determined by the computer program HENRYWIN v3.20 (EPIWIN software) by US-EPA (Chemservice S.A., 2012). Henry´s law states that the solubility of a gas in a liquid solution at a constant temperature will be proportional to the partial pressure of the gas which is above the solution (Henry, 1803). Sometimes, the term “air/water partition coefficient” refers to the dimensionless Henry´s law constant (HLC) and therefore describes the ratio of the equilibrium concentration of a dissolved substance in air and water. HENRYWIN estimates two separate HLC values (one using the group method and one using the bond method). The bond contribution methodology splits a compound into smaller units (one atom to another atom only). The bond method includes individual hydrogen bond values; the group method does not.Using the Bond Method of the computer program HENRYWIN from US-EPA a Henry´s Law Constant of 6.13 E-002 Pa*m³/molwas calculated for the test substance at 25 °C. The Group Method showed an “incomplete Result”.

Description of key information

Calculation with HENRYWIN v3.20 (EPIWIN software by US-EPA): 6.13E-2 Pa*m³/mol

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0.061
at the temperature of:
25 °C

Additional information

The Henry´s Law constant of the test substance was determined by the computer program HENRYWIN v3.20 (EPIWIN software) by US-EPA (Chemservice S.A., 2012). Henry´s law states that the solubility of a gas in a liquid solution at a constant temperature will be proportional to the partial pressure of the gas which is above the solution (Henry, 1803). Sometimes, the term “air/water partition coefficient” refers to the dimensionless Henry´s law constant (HLC) and therefore describes the ration of the equilibrium concentration of a dissolved substance in air and water.HENRYWIN estimates two separate HLC values (one using the group method and one using the bond method). The bond contribution methodology splits a compound into smaller units (one atom to another atom only). The bond method includes individual hydrogen bond values; the group method does not.Using the Bond Method of the computer program HENRYWIN from US-EPA a Henry´s Law Constant of 6.13 E-2 Pa*m³/mol was calculated for the test substance at 25 °C. The Group Method showed an “incomplete result”. No GLP criteria are applicable for the usage of this tool, but due to the fact that it is a scientifically accepted calculation method the estimations performed are reliable with restrictions and can be used for the chemical safety assessment.