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:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2015

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:
1 810 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa
Remarks on result:
other: Bond method (standard atmospheric pressure assumed)

Any other information on results incl. tables

HENRYWIN (v3.20) Program Results:

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

Bond Est : 1.79E-002 atm-m3/mole (1.81E+003 Pa-m3/mole)

Group Est: 9.96E-002 atm-m3/mole (1.01E+004 Pa-m3/mole)

SMILES : O=C(OCCCCCCCCCCCCCCCCCC)C(=C)C

CHEM : 2-Propenoic acid, 2-methyl-, octadecyl ester

MOL FOR: C22 H42 O2

MOL WT : 338.58

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

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

HYDROGEN | 40 Hydrogen to Carbon (aliphatic) Bonds | | -4.7871

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

FRAGMENT | 17 C-C | | 1.9772

FRAGMENT | 1 C-Cd | | 0.0635

FRAGMENT | 1 C-O | | 1.0855

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 | 0.136 ----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C

= 1.79E-002 atm-m3/mole

= 7.32E-001 unitless

= 1.81E+003 Pa-m3/mole --------+-----------------------------------------------+------------+--------

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

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

2 CH3 (X) | | -1.24

| 16 CH2 (C)(C) | | -2.40

| 1 CH2 (C)(O) | | -0.13

| 1 Cd-H2 | | -0.41

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

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

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | -0.61 --------+-----------------------------------------------+------------+--------

HENRYs LAW CONSTANT at 25 deg C

= 9.96E-002 atm-m3/mole

= 4.07E+000 unitless

= 1.01E+004 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: 2.603E+000 atm-m3/mole (2.637E+005 Pa-m3/mole)

VP: 0.00045 mm Hg (source: User-Entered)

WS: 7.7E-005 mg/L (source: WSKOWWIN)

Applicant's summary and conclusion

Executive summary:

Octadecyl methacrylate has a Henry constant of 1810 Pa m³/mol.