Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
Henry's law constant
Type of information:
calculation (if not (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:
Dodecyl methacrylate
EC Number:
205-570-6
EC Name:
Dodecyl methacrylate
Cas Number:
142-90-5
Molecular formula:
C16H30O2
IUPAC Name:
dodecyl 2-methylprop-2-enoate
Test material form:
liquid

Results and discussion

Henry's Law constant H
H:
331 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 : 3.27E-003 atm-m3/mole (3.31E+002 Pa-m3/mole)

      Group Est: 1.25E-002 atm-m3/mole (1.27E+003 Pa-m3/mole)

 

SMILES : O=C(OCC(CCCC)CC)C(=C)C

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

MOL FOR: C16 H30 O2

MOL WT : 254.42

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

 HYDROGEN | 28 Hydrogen to Carbon (aliphatic) Bonds  |        | -3.3510

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

 FRAGMENT |  11 C-C                                   |        | 1.2793

 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 | 0.874

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

HENRYs LAW CONSTANT at 25 deg C = 3.27E-003 atm-m3/mole

                               = 1.34E-001 unitless

                               = 3.31E+002 Pa-m3/mole

 

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

       |       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

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

       |          2 CH3 (X)                         |           | -1.24

       |          10 CH2 (C)(C)                      |           | -1.50

       |          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  | 0.29

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

HENRYs LAW CONSTANT at 25 deg C = 1.25E-002 atm-m3/mole

                               = 5.13E-001 unitless

                               = 1.27E+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: 1.533E-003 atm-m3/mole (1.553E+002 Pa-m3/mole)

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

    WS:  0.0983 mg/L (source: WSKOWWIN)

Applicant's summary and conclusion

Executive summary:

Using a valid modeling approach, dodecyl methacrylate has a calculated Henry constant of 331 Pa m³/mol.