Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 249-978-2 | CAS number: 29964-84-9
Henry's Law constant
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:
- accepted calculation method
- Remarks:
- Based on an acceptable computer model.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 013
Materials and methods
- Principles of method if other than guideline:
- Calculation using EpWin v4.10 HenryWin v3.20.
- GLP compliance:
- no
Test material
- Reference substance name:
- Isodecyl methacrylate
- EC Number:
- 249-978-2
- EC Name:
- Isodecyl methacrylate
- Cas Number:
- 29964-84-9
- Molecular formula:
- C14H26O2
- IUPAC Name:
- 2-methylnonyl 2-methylprop-2-enoate
- Test material form:
- liquid
Constituent 1
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: 7.56E-003 atm-m3/mole (7.66E+002 Pa-m3/mole)
SMILES : C=C(C)C(=O)OCCCCCCCC(C)C
CHEM : 2-Propenoic acid, 2-methyl-, isodecyl 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
| 3 CH3 (X) | | -1.86
| 6 CH2 (C)(C) | | -0.90
| 1 CH2 (C)(O) | | -0.13
| 1 CH (C)(C)(C) | | 0.24
| 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 | 0.51
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 7.56E-003 atm-m3/mole
= 3.09E-001 unitless
= 7.66E+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: 1.751E-002 atm-m3/mole (1.774E+003 Pa-m3/mole)
VP: 0.0117 mm Hg (source: User-Entered)
WS: 0.199 mg/L (source: User-Entered)
Applicant's summary and conclusion
- Conclusions:
- Isodecyl 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:
Isodecyl 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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
