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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:
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

Constituent 1
Chemical structure
Reference substance name:
Hexyl methacrylate
EC Number:
205-521-9
EC Name:
Hexyl methacrylate
Cas Number:
142-09-6
Molecular formula:
C10H18O2
IUPAC Name:
hexyl methacrylate
Test material form:
liquid
Details on test material:
SMILES: CCCCCCOC(=O)C(C)=C

Results and discussion

Henry's Law constant H
H:
60.5 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 :  5.97E-004 atm-m3/mole  (6.05E+001 Pa-m3/mole)

      Group Est:  1.58E-003 atm-m3/mole  (1.60E+002 Pa-m3/mole)

SMILES : O=C(OCCCCCC)C(=C)C

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

MOL FOR: C10 H18 O2

MOL WT : 170.25

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

 HYDROGEN | 16 Hydrogen to Carbon (aliphatic) Bonds  |        | -1.9148

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

 FRAGMENT |  5 C-C                                   |        | 0.5815

 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  | 1.612

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

HENRYs LAW CONSTANT at 25 deg C = 5.97E-004 atm-m3/mole

                               = 2.44E-002 unitless

                               = 6.05E+001 Pa-m3/mole

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

       |       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

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

       |          2 CH3 (X)                         |           | -1.24

       |          2 CH2 (C)(C)                      |           | -0.60

       |          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  | 1.19

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

HENRYs LAW CONSTANT at 25 deg C = 1.58E-003 atm-m3/mole

                               = 6.46E-002 unitless

                               = 1.60E+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:  2.210E-003 atm-m3/mole  (2.239E+002 Pa-m3/mole)

    VP:   0.295 mm Hg (source: MPBPVP)

    WS:   29.9 mg/L (source: User-Entered)

Applicant's summary and conclusion

Conclusions:
n-hexyl methacrylate has a Henry constant of 60.5 Pa m³/mol and, hence, moderate volatility.
Executive summary:

n-hexyl methacrylate has a Henry constant of 60.5 Pa m³/mol and, hence, moderate volatility.