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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
Study period:
2020-04-06
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
EpiSuite v4.11

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CN(C)C=O, 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).
- See attached QPRF for reliability assessment.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EpiSuite v4.11
- Model(s) used: HENRYWIN v3.20
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Specific details on test material used for the study:
CN(C)C=O
H:
0.007 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Bond method
H = 0.00748 Pa m³/mol at 25 °C
Conclusions:
For dimethylformamide a Henry's Law Constant of 0.00748 Pa m³/mol was calculated at 25 °C.
Executive summary:

Calculation using HENRYWIN v3.20 revealed: H = 0.00748 Pa m³/mol at 25 °C.

Description of key information

QSAR using HENRYWIN v3.20 (which is part of EPI Suite v4.11): H = 0.00748 Pa m³/mol at 25 °C.

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0.007
at the temperature of:
25 °C

Additional information

The Henry’s Law Constant of 0.00748 Pa * m³/mol at 25 °C is calculated within the EPI Suite v4.11 program by use of the Bond Estimation Method. A calculation on the photodegradation of the test substance by Taft et al. (1985) resulted in a HLC of 0.0075 Pa*m³/mol at 25 °C.