Ethylene dimethacrylate

Henry's Law constant

Administrative data

Endpoint:

Henry's law constant

Type of information:

(Q)SAR

Remarks:

estimated by calculation

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

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

Test material information

Constituent 1

Reference substance name:

Ethylene dimethacrylate

EC Number:

202-617-2

EC Name:

Ethylene dimethacrylate

Cas Number:

97-90-5

Molecular formula:

C10H14O4

IUPAC Name:

2-[(2-methylprop-2-enoyl)oxy]ethyl 2-methylprop-2-enoate

Specific details on test material used for the study:

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

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.