Registration Dossier
Registration Dossier
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EC number: 246-771-9 | CAS number: 25265-77-4
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR (EPIWIN HENRYWIN) used and acceptable in accordance with REACH Annex XI.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- publication
- Title:
- The Intrinsic hydrophilic character of Organic compounds. Correlation in terms of structural contribution. 1975
- Author:
- Hine J, Mookerjee, PK
- Year:
- 2 009
- Bibliographic source:
- J. Org. Chem. 40:292-298. EPISUITE-HENRYWIN, ESTIMATION PROGRAM INTERFACE, U.S. EPA
- Report date:
- 2009
Materials and methods
Test guideline
- Guideline:
- other: QSAR (EPIWIN-HENRYWIN) used and acceptable in accordance with REACH Annex XI.
- Principles of method if other than guideline:
- QSAR (EPIWIN_HENRYWIN)
- GLP compliance:
- not specified
Test material
- Reference substance name:
- 25265774
- IUPAC Name:
- 25265774
- Reference substance name:
- Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentane diol
- IUPAC Name:
- Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentane diol
- Reference substance name:
- Isobutyric acid, monoester with 2,2,4-trimethylpentane-1,3-diol
- EC Number:
- 246-771-9
- EC Name:
- Isobutyric acid, monoester with 2,2,4-trimethylpentane-1,3-diol
- Cas Number:
- 25265-77-4
- Molecular formula:
- C12H24O3
- IUPAC Name:
- 3-hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate
- Reference substance name:
- 3-hydroxy-2,2,4-trimethylpentyl isobutyrate
- EC Number:
- 201-049-2
- EC Name:
- 3-hydroxy-2,2,4-trimethylpentyl isobutyrate
- Cas Number:
- 77-68-9
- Molecular formula:
- C12H24O3
- IUPAC Name:
- 3-hydoxy-2,2,4-trimethylpentyl isobutyrate
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Results and discussion
Henry's Law constant H
- H:
- 0 atm m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 013 hPa
Applicant's summary and conclusion
- Conclusions:
- Henry's Law Constant is estimated to be = 1.07E-007 atm-m3/mole at 25 deg C..
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