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EC number: 202-509-5 | CAS number: 96-48-0
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Broadly accepted method of estimation
Data source
Reference
- Reference Type:
- other: Estimation
- Title:
- γ-Butyrolactone (CASRN: 96-48-0): Estimation of Henry's Law Constant Using US EPA HENRYWIN v3.20 (October 2008)
- Author:
- ISP
- Year:
- 2 010
- Bibliographic source:
- unpublished
Materials and methods
- Principles of method if other than guideline:
- Estimated using USEPA HENRYWIN v3.20 (October 2008). A range is provided given the results of two estimates; one using the Bond Contribution Method and one using the Group Contribution Method. HENRYWIN estimates the Henry's Law Constant of organic compounds at 25oC using the methodology originally described by Hine and Mookerjee (1975). The original bond contribution methodology was updated and expanded as described in Meylan and Howard (1991). For the group contribution method, HENRYWIN uses the original group contribution values as derived by Hine and Mookerjee (1975).
Hine, J. and Mookerjee, P.K. 1975. The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions. J. Org. Chem. 40: 292-298. - GLP compliance:
- no
Test material
- Reference substance name:
- γ-butyrolactone
- EC Number:
- 202-509-5
- EC Name:
- γ-butyrolactone
- Cas Number:
- 96-48-0
- Molecular formula:
- C4H6O2
- IUPAC Name:
- dihydrofuran-2(3H)-one
- Details on test material:
- SMILES : O=C(OCC1)C1
CHEM : 2(3H)-Furanone, dihydro-
MOL FOR: C4 H6 O2
MOL WT : 86.09
Constituent 1
Results and discussion
Henry's Law constant H
- H:
- 1.84 - 10.4 Pa m³/mol
- Temp.:
- 25 °C
Any other information on results incl. tables
CLASS |
BOND CONTRIBUTION DESCRIPTION |
COMMENT |
VALUE |
HYDROGEN |
6 Hydrogen to Carbon (aliphatic) Bonds |
|
-0.7181 |
FRAGMENT |
2 C-C |
|
0.2326 |
FRAGMENT |
1 C-CO |
|
1.7057 |
FRAGMENT |
1 C-O |
|
1.0855 |
FRAGMENT |
1 CO-O |
|
0.0714 |
RESULT |
BOND ESTIMATION METHOD for LWAPC VALUE |
TOTAL |
2.377 |
HENRYs LAW CONSTANT at 25 deg C = 1.03E-004 atm-m3/mole
= 4.20E-003 unitless
= 1.04E+001 Pa-m3/mole
|
GROUP CONTRIBUTION DESCRIPTION |
COMMENT |
VALUE |
|
1 CH2 (C)(C) |
|
-0.15 |
|
1 CH2 (C)(O) |
|
-0.13 |
|
1 CH2 (C)(CO) |
|
-0.15 |
|
1 CO (C)(O) |
|
4.09 |
|
1 O (C)(CO) |
|
-0.53 |
RESULT |
GROUP ESTIMATION METHOD for LOG GAMMA VALUE |
TOTAL |
3.13 |
HENRYs LAW CONSTANT at 25 deg C = 1.81E-005 atm-m3/mole
= 7.41E-004 unitless
= 1.84E+000 Pa-m3/mole
Applicant's summary and conclusion
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