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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: Meets generally accepted scientific standards, well document and acceptable for assessment
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
according to
Guideline:
other: no data
Deviations:
not applicable
Principles of method if other than guideline:
HENRYWIN v3.20 Results accessed via Epiweb v 4.10
GLP compliance:
no
H:
0.003 atm m³/mol
Temp.:
25 °C
H:
308.3 Pa m³/mol
Temp.:
25 °C
Conclusions:
The Henry's Law constant of the test item was calculated using the vapour pressure of 0.098 mm Hg (13 Pa) and the water solubility of 7.81 mg/L. The Henry's Law constant was identified as 3.043E-003 atm-m3/mole (3.083E+002 Pa-m3/mole).

Description of key information

The Henry's Law  constant of the test item was calculated using the vapour pressure of 0.098 mm Hg (13 Pa) and the water solubility of 7.81 mg/L. The Henry's Law constant was identified as 3.043E-003 atm-m3/mole (3.083E+002 Pa-m3/mole).

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
308.3
at the temperature of:
25 °C

Additional information

The Henry's Law constant of the test item was determined using HENRYWIN v3.20. The Henry's Law constant was identified as 3.043E-003 atm-m3/mole (3.083E+002 Pa-m3/mole).

The Henry's Law constant has been calculated using two models that use structural features of the molecule; these values are the ratio of the vapour pressure and aqueous solubility (with appropriate units conversions). This should be as follows:

VP = 0.098 mm Hg (13 Pa) (measured value)

WS = 7.81 mg/L = 7.81 g/m3

Mwt = 184.28 g/mol

HLc = VP (Pa) x Mwt (g/mol) / WS (g/m3)

HLc = 13 x 184.28 / 7.81 = 3.08E+2 Pa m3/mol