Registration Dossier

Administrative data

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
documentation insufficient for assessment
Remarks:
validity of model for organic peroxides for this endpoint is unknown

Data source

Reference
Reference Type:
other: modeling
Title:
No information
Author:
U.S. Environmental Protection Agency
Year:
2011
Bibliographic source:
U.S. Environmental Protection Agency (U.S. EPA) (2011) Estimation Programs Interface Suite,™. for Microsoft® Windows, v4.00. United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Principles of method if other than guideline:
calculation
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Henry's Law constant H
H:
20.8 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Bond Estimate: 2.06E-004 atm-m3/mole; Group Estimate: Incomplete

Any other information on results incl. tables

HENRYWIN (v3.20) Program Results:

=================================

 

Bond Est : 2.06E-004 atm-m3/mole (2.08E+001 Pa-m3/mole)

Group Est: Incomplete

 --------------------------- HENRYWIN v3.20 Results --------------------------

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

CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

HYDROGEN |  9 Hydrogen to Carbon (aliphatic) Bonds  |        | -1.0771

HYDROGEN |  5 Hydrogen to Carbon (aromatic) Bonds   |        | -0.7715

FRAGMENT |  3 C-C                                   |        | 0.3489

FRAGMENT |  1 C-O                                   |        | 1.0855

FRAGMENT |  6 Car-Car                               |        | 1.5828

FRAGMENT |  1 Car-CO                                |        | 1.2387

FRAGMENT |  1 CO-O                                  |        | 0.0714

FRAGMENT |  1 O-O                                   |        | -0.4036

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

RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 2.075

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

HENRYs LAW CONSTANT at 25 deg C = 2.06E-004 atm-m3/mole

= 8.41E-003 unitless

= 2.08E+001 Pa-m3/mole

 

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

|       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

|          3 CH3 (X)                         |           | -1.86

|          1 C (C)(C)(C)(O)                  |           | 0.78

|          5 Car-H (Car)(Car)                |           | 0.55

|          1 Car (Car)(Car)(CO)              |           | -0.84

|          1 CO (O)(Car)                     |           | 4.57

|             MISSING Value for: O (O)(CO)

|             MISSING Value for: O (C)(O)

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 3.20

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

 

 

For Henry LC Comparison Purposes:

Exper Database: none available

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.756E-005 atm-m3/mole (3.806E+000 Pa-m3/mole)

VP:  0.0234 mm Hg (source: MPBPVP)

WS:  159 mg/L (source: WSKOWWIN)

Applicant's summary and conclusion

Conclusions:
The calculated Henry's Law constant is 20.8 Pa m3/mol
Executive summary:

The calculated Henry's Law constant is 20.8 Pa m3/mol