Registration Dossier
Registration Dossier
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EC number: 205-016-3 | CAS number: 131-17-9
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 substance name:
- Diallyl phthalate
- EC Number:
- 205-016-3
- EC Name:
- Diallyl phthalate
- Cas Number:
- 131-17-9
- Molecular formula:
- C14H14O4
- IUPAC Name:
- 1,2-bis(prop-2-en-1-yl) benzene-1,2-dicarboxylate
- Details on test material:
- TS-Freetext:
Chemical Name: diallyl phthtalate (CAS No. 131-17-9)
Constituent 1
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
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