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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:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Principles of method if other than guideline:
Calculation from the ratio of vapour pressure to water solubility
GLP compliance:
no
H:
0.23 Pa m³/mol
Temp.:
20 °C

Calculation from the ratio of vapour pressure to water solubility

Conclusions:
The estimated Koc values for diphenyl carbonate, using different accepted calculation methods are 439, 740 and 3926.
Executive summary:

Diphenyl carbonate has a Henry's law constant of 0.23 Pa m3 mol-1 as derived from water solubility and vapour pressure.

Description of key information

Diphenyl carbonate has a Henry's law constant of 0.23 Pa m³/mol, EPI-Suite (Currenta, 2008a WS/VP).

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0.23
at the temperature of:
20 °C

Additional information

This endpoint is addressed with two studies, one key and one supporting. The distribution of diphenyl carbonate between aqueous solutions and air was derived using two different methods. The key study was selected on the basis that it was considered to be more accurate due to measured values for water solubility and vapour pressure being used for estimation. 

 

The key study (Currenta, 2008a WS/VP) identifies the Henry's Law constant as 0.23 Pa m³/mol at 20 °C and is derived from the ratio of water solubility to vapour pressure. This study is awarded a reliability score of 2 in accordance with the criteria for assessing data quality as set forth by Klimisch et al. (1997).

 

In the supporting study (Currenta, 2008a bond method), a Henry’s Law constant was calculated using HENRYWin (v3.10) of EPI Suite (v3.20) of the U.S. Environmental Protection Agency. The study was awarded a reliability score of 2 in accordance with the criteria for assessing data quality as set forth by Klimisch et al. (1997).

HENRYWIN formulates the equation based upon the chemical structure of the substance and slope correlations depending on chemical classes. The bond contribution method is used for calculation.

A Henry´s law constant of 8.59 Pa m³/mol at 25 °C was obtained.

 

The volatility of the hydrolysis product phenol was assessed in a European Union Risk Assessment Report (European Chemicals Bureau, 2006). With a Henry’s Law constant of 0.022 Pa m³/mole, phenol is considered to be non-volatile from water.