Registration Dossier

Environmental fate & pathways

Additional information on environmental fate and behaviour

Administrative data

Endpoint:
additional information on environmental fate and behaviour
Type of information:
other:
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)

Data source

Reference
Title:
No information
Author:
DAISO CO., LTD. (2003) Henry's law constant estimated by EPI|Suite 3.11

Materials and methods

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
TS-Freetext:
Chemical Name: diallyl phthtalate (CAS No. 131-17-9)

Results and discussion

Any other information on results incl. tables

Memo: Henry's Law Constant
RS-Freetext:
Estimation of Henry's Law Constant by HENRY (v3.10) Program
in EPI Suite:

       Bond Est :  3.86E-007 atm-m3/mole
       Group Est:  1.17E-007 atm-m3/mole

SMILES : O=C(OCC=C)c(c(ccc1)C(=O)OCC=C)c1
CHEM   : 1,2-Benzenedicarboxylic acid, di-2-propenyl ester
MOL FOR: C14 H14 O4 
MOL WT : 246.27

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

   CLASS  |     BOND CONTRIBUTION DESCRIPTION   |  VALUE
----------+-------------------------------------+-----------
 HYDROGEN |   4  Hydrogen to Carbon (aliphatic) | -0.4787
 HYDROGEN |   6  Hydrogen to Carbon (olefinic)  | -0.6029
 HYDROGEN |   4  Hydrogen to Carbon (aromatic)  | -0.6172
 FRAGMENT |   2  C-Cd                           |  0.1269
 FRAGMENT |   2  C-O                            |  2.1709
 FRAGMENT |   6  Car-Car                        |  1.5828
 FRAGMENT |   2  Car-CO                         |  2.4775
 FRAGMENT |   2  CO-O                           |  0.1429
 FRAGMENT |   2  Cd=Cd                          |  0.0000
----------+-------------------------------------+-----------
 RESULT   |    BOND ESTIMATION METHOD for LWAPC VALUE   
                                                |  4.802
----------+-------------------------------------+-----------
HENRYs LAW CONSTANT at 25 deg C = 3.86E-007 atm-m3/mole
                                = 1.58E-005 unitless

----------+-------------------------------------+-----------
          |      GROUP CONTRIBUTION DESCRIPTION |  VALUE 
----------+-------------------------------------+-----------
          |         2  CH2 (Cd)(O)              | -1.14
          |         2  Cd-H2                    | -0.82
          |         2  CdH (C)                  |  0.44
          |         4  Car-H (Car)(Car)         |  0.44
          |         2  Car (Car)(Car)(CO)       | -1.68
          |         2  CO (O)(Car)              |  9.14
          |         2  O (C)(CO)                | -1.06
----------+-------------------------------------+-----------
 RESULT   | GROUP ESTIMATION METHOD for LOG GAMMA VALUE     
                                                |  5.32
----------+-------------------------------------+-----------
HENRYs LAW CONSTANT at 25 deg C = 1.17E-007 atm-m3/mole
                                = 4.79E-006 unit

Applicant's summary and conclusion