Registration Dossier

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

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent

Results and discussion

Henry's Law constant H
H:
2.47 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 : 2.44E-005 atm-m3/mole (2.47E+000 Pa-m3/mole)

      Group Est: Incomplete

 

SMILES : O=C(OC(=O)C(=C)C)C(=C)C

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

MOL FOR: C8 H10 O3

MOL WT : 154.17

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

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

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

 HYDROGEN |  6 Hydrogen to Carbon (aliphatic) Bonds  |        | -0.7181

 HYDROGEN |  4 Hydrogen to Carbon (olefinic) Bonds   |        | -0.4019

 FRAGMENT |  2 C-Cd                                  |        | 0.1269

 FRAGMENT |  2 Cd-CO                                 |        | 3.8521

 FRAGMENT |  2 CO-O                                  |        | 0.1429

 FRAGMENT |  2 Cd=Cd                                 |        | 0.0000

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

 RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 3.002

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

HENRYs LAW CONSTANT at 25 deg C = 2.44E-005 atm-m3/mole

                               = 9.96E-004 unitless

                               = 2.47E+000 Pa-m3/mole

 

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

       |       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

       |          2 Cd (C)(CO)                      | ESTIMATE | 0.20

       |          2 CH3 (X)                         |           | -1.24

       |          2 Cd-H2                           |           | -0.82

       |          2 CO (Cd)(O)                      | ESTIMATE | 8.00

       |             MISSING Value for: O (CO)(CO)

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

 RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 6.14

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

 

 

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: 2.110E-005 atm-m3/mole (2.138E+000 Pa-m3/mole)

    VP:  0.678 mm Hg (source: User-Entered)

    WS:  6.52E+003 mg/L (source: WSKOWWIN)

Applicant's summary and conclusion

Conclusions:
Methacrylic anhydride has a HENRYs LAW CONSTANT at 25 °C of 2.47E+000 Pa-m3/mole (Bond method; calculated with EPISuite
HENRYWIN v3.20).
Executive summary:

Methacrylic anhydride has a HENRYs LAW CONSTANT at 25 deg C of 2.47E+000 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.