Registration Dossier
Registration Dossier
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EC number: 218-465-5 | CAS number: 2157-01-9
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
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:
- Octyl methacrylate
- EC Number:
- 218-465-5
- EC Name:
- Octyl methacrylate
- Cas Number:
- 2157-01-9
- Molecular formula:
- C12H22O2
- IUPAC Name:
- octyl 2-methylprop-2-enoate
- Test material form:
- liquid
- Details on test material:
- SMILES: CCCCCCCCOC(=O)C(C)=C
Constituent 1
Results and discussion
Henry's Law constant H
- H:
- 107 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 013 hPa
- Remarks on result:
- other: (standard atmospheric pressure assumed)
Any other information on results incl. tables
HENRYWIN (v3.20) Program Results:
=============================
Bond Est : 1.05E-003 atm-m3/mole (1.07E+002 Pa-m3/mole)
Group Est: 3.15E-003 atm-m3/mole (3.19E+002 Pa-m3/mole)
SMILES : O=C(OCCCCCCCC)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, octyl ester
MOL FOR: C12 H22 O2
MOL WT : 198.31
--------------------------- 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 | 7 C-C | | 0.8141
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 | 1.366
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 1.05E-003 atm-m3/mole
= 4.30E-002 unitless
= 1.07E+002 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 1 Cd (C)(CO) | ESTIMATE | 0.10
| 2 CH3 (X) | | -1.24
| 6 CH2 (C)(C) | | -0.90
| 1 CH2 (C)(O) | | -0.13
| 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 | 0.89
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 3.15E-003 atm-m3/mole
= 1.29E-001 unitless
= 3.19E+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: 4.610E+001 atm-m3/mole (4.671E+006 Pa-m3/mole)
VP: 5.3 mm Hg (source: User-Entered)
WS: 0.03 mg/L (source: User-Entered)
Applicant's summary and conclusion
- Conclusions:
- n-octyl methacrylate has a Henry constant of 107 Pa m³/mol and, hence, moderate volatility.
- Executive summary:
n-octyl methacrylate has a Henry constant of 107 Pa m³/mol and, hence, moderate volatility.
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