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:
2017
Report Date:
2017

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
Test material form:
liquid
Details on test material:
SMILES: CCCCCCCCOC(=O)C(C)=C

Results and discussion

Henry's Law constant H
H:
107 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa
Remarks on result:
other: (standard atmospheric pressure assumed)

Any other information on results incl. tables

HENRYWIN (v3.20) Program Results:

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

      Bond Est :  1.05E-003 atm-m3/mole  (1.07E+002 Pa-m3/mole)

      Group Est:  3.15E-003 atm-m3/mole  (3.19E+002 Pa-m3/mole)

SMILES : O=C(OCCCCCCCC)C(=C)C

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

MOL FOR: C12 H22 O2

MOL WT : 198.31

--------------------------- 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 |  7 C-C                                   |        | 0.8141

 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  | 1.366

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

HENRYs LAW CONSTANT at 25 deg C = 1.05E-003 atm-m3/mole

                               = 4.30E-002 unitless

                               = 1.07E+002 Pa-m3/mole

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

       |       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

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

       |          2 CH3 (X)                         |           | -1.24

       |          6 CH2 (C)(C)                      |           | -0.90

       |          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  | 0.89

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

HENRYs LAW CONSTANT at 25 deg C = 3.15E-003 atm-m3/mole

                               = 1.29E-001 unitless

                               = 3.19E+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:  4.610E+001 atm-m3/mole  (4.671E+006 Pa-m3/mole)

    VP:   5.3 mm Hg (source: User-Entered)

    WS:   0.03 mg/L (source: User-Entered)

Applicant's summary and conclusion

Conclusions:
n-octyl methacrylate has a Henry constant of 107 Pa m³/mol and, hence, moderate volatility.
Executive summary:

n-octyl methacrylate has a Henry constant of 107 Pa m³/mol and, hence, moderate volatility.