Registration Dossier

Administrative data

Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Based on an acceptable computer model. Accepted calculation method.

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2011

Materials and methods

Principles of method if other than guideline:
Calculation using EpWin v4.10 HenryWin v3.20.
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Henry's Law constant H
H:
0 atm m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa
Remarks on result:
other: (standard atmospheric pressure assumed); Calculation with HENRYWIN v3.20: Bond method

Any other information on results incl. tables

HENRYWIN (v3.20) Program Results:

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

 

Bond Est : 3.78E-007 atm-m3/mole (3.83E-002 Pa-m3/mole)

Group Est: 3.70E-007 atm-m3/mole (3.75E-002 Pa-m3/mole)

 

SMILES : O=C(OCCOC(=O)C(=C)C)C(=C)C

CHEM  : 2-Propenoic acid, 2-methyl-, 1,2-ethanediyl ester

MOL FOR: C10 H14 O4

MOL WT : 198.22

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

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

CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

HYDROGEN | 10 Hydrogen to Carbon (aliphatic) Bonds  |        | -1.1968

HYDROGEN |  4 Hydrogen to Carbon (olefinic) Bonds   |        | -0.4019

FRAGMENT |  1 C-C                                   |        | 0.1163

FRAGMENT |  2 C-Cd                                  |        | 0.1269

FRAGMENT |  2 C-O                                   |        | 2.1709

FRAGMENT |  2 Cd-CO                                 |        | 3.8521

FRAGMENT |  2 CO-O                                  |        | 0.1429

FRAGMENT |  2 Cd=Cd                                 |        | 0.0000

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

RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 4.810

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

HENRYs LAW CONSTANT at 25 deg C = 3.78E-007 atm-m3/mole

= 1.55E-005 unitless

= 3.83E-002 Pa-m3/mole

 

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

|       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

|          2 Cd (C)(CO)                      | ESTIMATE | 0.20

|          2 CH3 (X)                         |           | -1.24

|          2 CH2 (C)(O)                      |           | -0.26

|          2 Cd-H2                           |           | -0.82

|          2 O (C)(CO)                       |           | -1.06

|          2 CO (Cd)(O)                      | ESTIMATE | 8.00

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE |   TOTAL  | 4.82

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

HENRYs LAW CONSTANT at 25 deg C = 3.70E-007 atm-m3/mole

= 1.51E-005 unitless

= 3.75E-002 Pa-m3/mole

 

 

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: 2.034E-002 atm-m3/mole (2.061E+003 Pa-m3/mole)

VP:  84.7 mm Hg (source: MPBPVP)

WS:  1.09E+003 mg/L (source: User-Entered)

Applicant's summary and conclusion

Conclusions:
Ethyleneglycol dimethacrylate has a HENRYs LAW CONSTANT at 25 deg C = 3.78E-007 atm-m³/mole Bond method (calculated with EPISuite
HENRYWIN v3.20).
Executive summary:

Ethyleneglycol dimethacrylate has a HENRYs LAW CONSTANT at 25 deg C = 3.78E-007 atm-m³/mole Bond method (calculated with EPISuite HENRYWIN v3.20).

NOTE: Any of data in this dataset are disseminated by the European Union on a right-to-know basis and this is not a publication in the same sense as a book or an article in a journal. The right of ownership in any part of this information is reserved by the data owner(s). The use of this information for any other, e.g. commercial purpose is strictly reserved to the data owners and those persons or legal entities having paid the respective access fee for the intended purpose.