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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
See 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 calculation of the Henry´s Law Constant of the test material was performed with US-EPA software EPIWIN/HENRYWIN v3.20. The program uses two different models for this approach: Bond Method and Group Method.
GLP compliance:
no
Remarks:
not applicable
Specific details on test material used for the study:
CCCCNCCO
H:
0 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Bond Method estimation
H:
0 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Group Method estimation

QPRF report has been created for one prediction by the bond method: HENRYs LAW CONSTANT at 25 deg C = 1.89E-009 atm-m3/mole (= 7.72E-008 unitless or 1.91E-004 Pa-m3/mole) because a summary of result predicted by group method is presented in the QPRF report.

The test chemical was assigned as "FALLS within applicability domain" for each prediction.

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 Butylaminoethanol was determined by the computer program HENRYWIN v3.20 (EPIWIN software) by US-EPA (Chemservice S.A., 2017). The program calculates the Henry´s Law Constant based on the Bond Method as 0.000191 Pa*m³/mol (1.91 E-004 Pa*m³/mol) at a temperature of 25 °C. The Group Method estimation resulted in an Henry´s Law Constant of 0.0000608 Pa*m³/mol (6.08 E-005 Pa*m³/mol).

Description of key information

Calculation with HENRYWIN v3.20 (EPIWIN software by US-EPA), Henry´s Law Constant: 0.000191 Pa*m³/mol (Bond Method), 0.0000608 Pa*m³/mol (Group Method)

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0
at the temperature of:
25 °C

Additional information

The prediction for the distribution between aqueous solution and air for the substance Butylaminoethanol was determined by the computer program HENRYWIN v3.20 (EPIWIN software) by US-EPA (Chemservice S.A., 2017). The program calculates the Henry´s Law Constant based on the Bond Method of 0.000191 Pa*m³/mol (1.91 E-4 Pa*m³/mol) at an ambient temperature of 25 °C. The Group Method gives a value of 0.0000608 Pa*m³/mol ((6.08 E-5 Pa*m³/mol). 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.