Decyl methacrylate

Henry's Law constant

Administrative data

Endpoint:

Henry's law constant

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Based on an acceptable computer model. Accepted calculation method.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2012

Materials and methods

Principles of method if other than guideline:

Calculation using EpWin v4.10 HenryWin v3.20.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Decyl methacrylate

EC Number:

221-657-1

EC Name:

Decyl methacrylate

Cas Number:

3179-47-3

Molecular formula:

C14H26O2

IUPAC Name:

decyl 2-methylprop-2-enoate

Test material form:

liquid

Results and discussion

Henry's Law constant H

H:

0.002 atm m³/mol

Temp.:

25 °C

Atm. press.:

1 013 hPa

Remarks on result:

other: (standard atmospheric pressure assumed); Calculation with HENRYWIN v3.20: Bond method

Any other information on results incl. tables

HENRYWIN (v3.20) Program Results:

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

 

Bond Est : 1.86E-003 atm-m3/mole (1.88E+002 Pa-m3/mole)

Group Est: 6.29E-003 atm-m3/mole (6.37E+002 Pa-m3/mole)

 

SMILES : O=C(OCCCCCCCCCC)C(=C)C

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

MOL FOR: C14 H26 O2

MOL WT : 226.36

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

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

CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

HYDROGEN | 24 Hydrogen to Carbon (aliphatic) Bonds  |        | -2.8722

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

FRAGMENT |  9 C-C                                                           |        | 1.0467

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 | 1.120

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

HENRYs LAW CONSTANT at 25 deg C = 1.86E-003 atm-m3/mole

= 7.59E-002 unitless

= 1.88E+002 Pa-m3/mole

 

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

|       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

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

|          2 CH3 (X)                                |           | -1.24

|          8 CH2 (C)(C)                           |           | -1.20

|          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  | 0.59

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

HENRYs LAW CONSTANT at 25 deg C = 6.29E-003 atm-m3/mole

= 2.57E-001 unitless

= 6.37E+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: 4.639E-003 atm-m3/mole (4.701E+002 Pa-m3/mole)

VP:  0.00679 mm Hg (source: MPBPVP)

WS:  0.436 mg/L (source: WSKOWWIN)

 

 

Applicant's summary and conclusion

Conclusions:

n-Decyl methacrylate has a HENRYs LAW CONSTANT at 25 deg C = 1.86E-003 atm-m³/mole Bond method (calculated with EPISuite HENRYWIN
v3.20).

Executive summary:

n-Decyl methacrylate has a HENRYs LAW CONSTANT at 25 deg C = 1.86E-003 atm-m³/mole Bond method (calculated with EPISuite HENRYWIN v3.20).

NOTE: Any of data in this dataset are disseminated by the European Union on a right-to-know basis and this is not a publication in the same sense as a book or an article in a journal. The right of ownership in any part of this information is reserved by the data owner(s). The use of this information for any other, e.g. commercial purpose is strictly reserved to the data owners and those persons or legal entities having paid the respective access fee for the intended purpose.