Registration Dossier

Administrative data

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
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

Constituent 1
Chemical structure
Reference substance name:
2-(2-butoxyethoxy)ethyl methacrylate
EC Number:
230-813-8
EC Name:
2-(2-butoxyethoxy)ethyl methacrylate
Cas Number:
7328-22-5
Molecular formula:
C12H22O4
IUPAC Name:
2-(2-butoxyethoxy)ethyl 2-methylprop-2-enoate
Specific details on test material used for the study:
CCCCOCCOCCOC(=O)C(C)=C

Results and discussion

Henry's Law constant H
H:
0.008 Pa 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 : 8.19E-008 atm-m3/mole (8.30E-003 Pa-m3/mole)

      Group Est: 3.62E-009 atm-m3/mole (3.67E-004 Pa-m3/mole)

 

SMILES : CCCCOCCOCCOC(=O)C(C)=C

CHEM  :

MOL FOR: C12 H22 O4

MOL WT : 230.31

--------------------------- 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 |  5 C-C                                   |        | 0.5815

 FRAGMENT |  1 C-Cd                                  |        | 0.0635

 FRAGMENT |  5 C-O                                   |        | 5.4274

 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 | 5.475

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

HENRYs LAW CONSTANT at 25 deg C = 8.19E-008 atm-m3/mole

                               = 3.35E-006 unitless

                               = 8.30E-003 Pa-m3/mole

 

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

       |       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

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

       |          2 CH3 (X)                         |           | -1.24

       |          2 CH2 (C)(C)                      |           | -0.30

       |          5 CH2 (C)(O)                      |           | -0.65

       |          1 Cd-H2                           |           | -0.41

       |          2 O (C)(C)                        |           | 5.86

       |          1 O (C)(CO)                       |           | -0.53

       |          1 CO (Cd)(O)                      | ESTIMATE | 4.00

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

 RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE |   TOTAL  | 6.83

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

HENRYs LAW CONSTANT at 25 deg C = 3.62E-009 atm-m3/mole

                               = 1.48E-007 unitless

                               = 3.67E-004 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: 3.043E-007 atm-m3/mole (3.083E-002 Pa-m3/mole)

    VP:  0.0024 mm Hg (source: User-Entered)

    WS:  2.39E+003 mg/L (source: User-Entered)

Applicant's summary and conclusion

Conclusions:
Butyldiglycol methacrylate has a HENRYs LAW CONSTANT at 25 °C of 0.0083 Pa*m³/mole (Bond method; calculated with EPISuite
HENRYWIN v3.20).
Executive summary:

Butyldiglycol methacrylate has a HENRYs LAW CONSTANT at 25 °C of 0.0083 Pa*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.