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Henry's Law constant

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Henry's law constant
Type of information:
experimental study
Adequacy of study:
weight of evidence
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Validated QSAR model. Calculation for (Z)-N-octadecyldocos-13-enamide, however the substance is outside of the domain of the training set (MW of the training set: 26-451; MW of the component: 590.08). Nevertheless, the value of the prediction will be used for risk assessment purposes, since a) there is currently no universally accepted definition of model domain, and b) since further measurements/testing would not result in additional knowledge for this substance.
Principles of method if other than guideline:
Calculation based on HENRYWIN v3.20, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
78.2 Pa m³/mol
25 °C
Remarks on result:
other: bond estimation

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

H: 78.2 Pa*m3/mol  (HENRYWIN v3.20)

Key value for chemical safety assessment

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

Additional information

Experimental data on Henry`s law constants are not available. The Henry's Law constant of the substance was estimated using the program EpiSuite (HENRYWIN v3.20).

Calculation with the bond estimation method yielded a value of 78.2 Pa*m3/mol (Knoell Consult GmbH, 2012). However, the calculated data may not be a realistic reflection of the constants, since the substance is outside of the domain of the training set (MW of the training set: 26-451; MW of the component: 590.08) and not all properties are taken into account by the model.

Due to the very low water solubility (< 0.01 mg/L) and low vapour pressure of 0.000049 Pa at 20 °C, volatilization from the aqueous phase is not expected for the substance.