Registration Dossier

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:
2010
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unpublished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
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES : O=C(OCC1)C1
CHEM : 2(3H)-Furanone, dihydro-
MOL FOR: C4 H6 O2
MOL WT : 86.09

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