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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
Justification for type of information:
1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
HENRYWIN v3.20

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- CC(=O)C=Cc1ccccc1
- See also section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the HLC for the uncharged molecule at 25°C. This information is not required under REACH, but can be used in environmental exposure assessment regarding environmental fate (see also attached QPRF).
- See attached QPRF for reliability assessment.
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
The distribution of 4-phenylbutenone between aqueous solutions and air was determined by calculation. 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)

.- Software tool(s) used including version: EPIWIN v4.1
- Model(s) used: HENRYWIN v3.20
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
GLP compliance:
not specified
Remarks:
not applicable
Specific details on test material used for the study:
CC(=O)C=Cc1ccccc1
H:
0.119 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa
Remarks on result:
other: Bond Method estimation
H:
0.024 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa
Remarks on result:
other: Group Method estimation
Conclusions:
The study report describes a scientifically accepted calculation method for the biodegradability prediction 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 prediction for the distribution between aqueous solution and air for the substance 4 -phenylbutenone was determined by the computer program HENRYWIN v3.20 (EPIWIN v4.1) by US-EPA. The program calculates the Henry´s Law Constant based on the Bond Method as 0.119 Pa*m³/mol (1.19 E-001 Pa*m³/mol) at a temperature of 25 °C. The Group Method estimation resulted in an Henry´s Law Constant of 0.0242 Pa*m³/mol (2.42 E-002 Pa*m³/mol).

Description of key information

Calculation with HENRYWIN v3.20 (EPIWIN software by US-EPA), Henry's Law Constant: 0.119 Pa*m³/mol (Bond Method), 0.0242 Pa*m³/mol (Group Method) 

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0.119
at the temperature of:
25 °C

Additional information

The prediction for the distribution between aqueous solution and air for the substance 4 -phenylbutenone was determined by the computer program HENRYWIN v3.20 (EPIWIN v4.1) by US-EPA. The program calculates the Henry´s Law Constant based on the Bond Method as 0.119 Pa*m³/mol (1.19 E-001 Pa*m³/mol) at a temperature of 25 °C. The Group Method estimation resulted in an Henry´s Law Constant of 0.0242 Pa*m³/mol (2.42 E-002 Pa*m³/mol).