Registration Dossier

Administrative data

Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
not applicable.
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The model is scientifically validated by the publisher (U.S. EPA) and is appropriate to the substance type (organics). The model is considered to be both relevant and reliable for the regulatory purpose.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR
Title:
HENRYWIN, v3.20 (October 2008)
Author:
U.S. Environmental Protection Agency
Year:
2008
Bibliographic source:
www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
The EPIWIN model (HENRYWIN, Version 3.20) was used to predict the Henry's Law Coefficient of 1,2-dibromoethane based upon its SMILES code.
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Henry's Law constant Hopen allclose all
H:
0.001 atm m³/mol
Temp.:
25 °C
Remarks on result:
other: Experimental result from HENRYWIN database. Atm. press. not reported.
H:
65.9 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Experimental result from HENRYWIN database. Atm. press. not reported.
H:
0.001 atm m³/mol
Temp.:
25 °C
Remarks on result:
other: Bond estimation method. Atm. press. not reported.
H:
0.053 other: unitless
Temp.:
25 °C
Remarks on result:
other: Bond estimation method. Atm. press. not reported.
H:
132 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Bond estimation method. Atm. press. not reported.
H:
0 atm m³/mol
Temp.:
25 °C
Remarks on result:
other: Group estimation method. Atm. press. not reported.
H:
0.006 other: unitless
Temp.:
25 °C
Remarks on result:
other: Group estimation method. Atm. press. not reported.
H:
15.6 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Group estimation method. Atm. press. not reported.

Any other information on results incl. tables

Experimental Database Structure Match:

Name : 1,2-DIBROMOETHANE

CAS Num : 000106-93-4

Exp HLC : 6.50E-04 atm-m3/mole (65.9 Pa-m3/mole)

Temper : 25 deg C

Exp Ref : RATHBUN,RE (1998)

----------+---------------------------------------------+---------+----------

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE ----------+---------------------------------------------+---------+----------

HYDROGEN | 4 Hydrogen to Carbon (aliphatic) Bonds | | -0.4787

FRAGMENT | 1 C-C | | 0.1163 FRAGMENT | 2 C-Br | | 1.6374 ----------+---------------------------------------------+---------+----------

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 1.275 ----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C = 1.30E-003 atm-m3/mole

= 5.31E-002 unitless

= 1.32E+002 Pa-m3/mole --------+-----------------------------------------------+------------+--------

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE --------+-----------------------------------------------+------------+--------

| 2 CH2 (C)(Br) | | 2.20

--------+-----------------------------------------------+------------+--------

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 2.20 --------+-----------------------------------------------+------------+--------

HENRYs LAW CONSTANT at 25 deg C = 1.54E-004 atm-m3/mole

= 6.31E-003 unitless

= 1.56E+001 Pa-m3/mole

Applicant's summary and conclusion

Conclusions:
The registered substance was predicted to have the following Henrys law coefficients using the HENRYWIN model:

Bond estimation method:
HENRYs LAW CONSTANT at 25 ºC = 1.30E-003 atm-m3/mole
= 5.31E-002 unitless
= 1.32E+002 Pa-m3/mole

Group estimation method:
HENRYs LAW CONSTANT at 25 ºC = 1.54E-004 atm-m3/mole
= 6.31E-003 unitless
= 1.56E+001 Pa-m3/mole