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EC number: 231-403-1 | CAS number: 7534-94-3
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting 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:
- 2 011
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:
- Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methacrylate
- EC Number:
- 231-403-1
- EC Name:
- Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methacrylate
- Cas Number:
- 7534-94-3
- Molecular formula:
- C14H22O2
- IUPAC Name:
- 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methacrylate
- Details on test material:
- Purity not specified, but > 98% commercial grade assumed.
Constituent 1
Results and discussion
Henry's Law constant H
- Key result
- H:
- 36.6 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 : 3.61E-004 atm-m3/mole (3.66E+001 Pa-m3/mole)
Group Est: 2.39E-004 atm-m3/mole (2.42E+001 Pa-m3/mole)
SMILES : O=C(OC(C(C(C1C2)(C)C)(C2)C)C1)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, 1,7,7-trimethylbicyclo 2.2.1 hept-2-yl e
ster, exo-
MOL FOR: C14 H22 O2
MOL WT : 222.33
--------------------------- 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 | 11 C-C | | 1.2793
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 | 1.831
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 3.61E-004 atm-m3/mole
= 1.47E-002 unitless
= 3.66E+001 Pa-m3/mole
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------------------------------------------------------------------------------------------------------
| 1 Cd (C)(CO) | ESTIMATE | 0.10
| 4 CH3 (X) | | -2.48
| 3 CH2 (C)(C) | | -0.45
| 1 CH (C)(C)(C) | | 0.24
| 1 CH (C)(C)(O) | | 0.12
| 2 C (C)(C)(C)(C) | | 1.42
| 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 | 2.01
--------------------------------------------------------------------------------------------------------
HENRYs LAW CONSTANT at 25 deg C = 2.39E-004 atm-m3/mole
= 9.77E-003 unitless
= 2.42E+001 Pa-m3/mole
Applicant's summary and conclusion
- Conclusions:
- Isobornyl methacrylate has a HENRYs LAW CONSTANT at 25 deg C of 36.6 Pam³/mole (Bond method, calculated with EPISuite HENRYWIN
v3.20) which suggests that volatilization from the water phase is expected to be moderate. - Executive summary:
Isobornyl methacrylate has a HENRYs LAW CONSTANT at 25 deg C of 36.6 Pa m³/mole (Bond method, calculated with EPISuite HENRYWIN v3.20) which suggests that volatilization from the water phase is expected to be moderate.
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