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:
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:
2012

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 : 7.22E-010 atm-m3/mole (7.31E-005 Pa-m3/mole)

Group Est: 3.88E-012 atm-m3/mole (3.93E-007 Pa-m3/mole)

SMILES : O=C(OCCOCCOCCOCC)C(=C)C

CHEM : 2-Propenoic acid, 2-methyl-, 2-[2-(2-ethoxyethoxy)ethoxy]ethyl ester

MOL FOR: C12 H22 O5

MOL WT : 246.31

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

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

HYDROGEN | 20 Hydrogen to Carbon (aliphatic) Bonds | | -2.3935

HYDROGEN | 2 Hydrogen to Carbon (olefinic) Bonds | | -0.2010

FRAGMENT | 4 C-C | | 0.4652

FRAGMENT | 1 C-Cd | | 0.0635

FRAGMENT | 7 C-O | | 7.5983

FRAGMENT | 1 Cd-CO | | 1.9260

FRAGMENT | 1 CO-O | | 0.0714

FRAGMENT | 1 Cd=Cd | | 0.0000

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 7.530

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

HENRYs LAW CONSTANT at 25 deg C = 7.22E-010 atm-m3/mole

= 2.95E-008 unitless

= 7.31E-005 Pa-m3/mole

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

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

| 1 Cd (C)(CO) | ESTIMATE | 0.10

| 2 CH3 (X) | | -1.24

| 7 CH2 (C)(O) | | -0.91

| 1 Cd-H2 | | -0.41

| 3 O (C)(C) | | 8.79

| 1 O (C)(CO) | | -0.53

| 1 CO (Cd)(O) | ESTIMATE | 4.00

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 9.80

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

HENRYs LAW CONSTANT at 25 deg C = 3.88E-012 atm-m3/mole

= 1.58E-010 unitless

= 3.93E-007 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: 3.082E-009 atm-m3/mole (3.122E-004 Pa-m3/mole)

VP: 0.00058 mm Hg (source: User-Entered)

WS: 6.14E+004 mg/L (source: User-Entered)

Applicant's summary and conclusion

Conclusions:
Ethyltriglycol methacrylate has a HENRYs LAW CONSTANT at 25 deg C = 7.22E-010 atm-m³/mole Bond method (calculated with EPISuite
HENRYWIN v3.20).
Executive summary:

Ethyltriglycol methacrylate has a HENRYs LAW CONSTANT at 25 deg C = 7.22E-010 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.