Registration Dossier

Administrative data

Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
supporting 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:
2015

Materials and methods

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

Test material

Constituent 1
Chemical structure
Reference substance name:
Tetradecyl methacrylate
EC Number:
219-835-9
EC Name:
Tetradecyl methacrylate
Cas Number:
2549-53-3
Molecular formula:
C18H34O2
IUPAC Name:
tetradecyl 2-methylprop-2-enoate

Results and discussion

Henry's Law constant H
H:
584 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 : 5.76E-003 atm-m3/mole (5.84E+002 Pa-m3/mole)

Group Est: 2.50E-002 atm-m3/mole (2.54E+003 Pa-m3/mole)

SMILES : O=C(OCCCCCCCCCCCCCC)C(=C)C

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

MOL FOR: C18 H34 O2

MOL WT : 282.47

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

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

HYDROGEN | 32 Hydrogen to Carbon (aliphatic) Bonds | | -3.8297

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

FRAGMENT | 13 C-C | | 1.5120

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 | 0.628 ----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C

= 5.76E-003 atm-m3/mole

= 2.36E-001 unitless

= 5.84E+002 Pa-m3/mole

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

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

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

| 2 CH3 (X) | | -1.24

| 12 CH2 (C)(C) | | -1.80

| 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 | -0.01 --------+-----------------------------------------------+------------+--------

HENRYs LAW CONSTANT at 25 deg C

= 2.50E-002 atm-m3/mole

= 1.02E+000 unitless

= 2.54E+003 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: 2.086E-002 atm-m3/mole (2.114E+003 Pa-m3/mole)

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

WS: 0.00802 mg/L (source: WSKOWWIN)

Applicant's summary and conclusion

Executive summary:

Using a valid modeling approach, tetradecyl methacrylate has a calculated Henry constant of 584 Pa m³/mol.