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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
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:
2-ethylhexyl methacrylate
EC Number:
211-708-6
EC Name:
2-ethylhexyl methacrylate
Cas Number:
688-84-6
Molecular formula:
C12H22O2
IUPAC Name:
2-ethylhexyl methacrylate
Test material form:
liquid

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: Bond method (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: 3.79E-003 atm-m3/mole (3.84E+002 Pa-m3/mole)

 

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

CHEM  : 2-Propenoic acid, 2-methyl-, 2-ethylhexyl 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

       |          3 CH3 (X)                         |           | -1.86

       |          4 CH2 (C)(C)                      |           | -0.60

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

       |          1 CH (C)(C)(C)                    |           | 0.24

       |          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  | 0.81

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

HENRYs LAW CONSTANT at 25 deg C = 3.79E-003 atm-m3/mole

                               = 1.55E-001 unitless

                               = 3.84E+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: 4.108E-003 atm-m3/mole (4.162E+002 Pa-m3/mole)

    VP:  0.0488 mm Hg (source: User-Entered)

    WS:  3.1 mg/L (source: User-Entered)

Applicant's summary and conclusion

Conclusions:
2-EHMA has a Henry constant of 107 Pa m³/mol and, hence, high volatility.
Executive summary:

2 -EHMA has a Henry constant of 107 Pa m³/mol and, hence, high volatility.