Registration Dossier

Diss Factsheets

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:
2009
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

Constituent 1
Reference substance name:
25265774
IUPAC Name:
25265774
Constituent 2
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
Constituent 3
Chemical structure
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:
1-hydroxy-2,2,4-trimethylpentan-3-yl 2-methylpropanoate; 3-hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate
Constituent 4
Chemical structure
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

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..