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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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.