Registration Dossier
Registration Dossier
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EC number: 202-613-0 | CAS number: 97-86-9
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- 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:
- 2 015
Materials and methods
- Principles of method if other than guideline:
- EPIWIN calculation (v. 4.10)
- GLP compliance:
- no
Test material
- Reference substance name:
- Butyl methacrylate
- EC Number:
- 202-615-1
- EC Name:
- Butyl methacrylate
- Cas Number:
- 97-88-1
- Molecular formula:
- C8H14O2
- IUPAC Name:
- butyl methacrylate
- Reference substance name:
- Isobutyl methacrylate
- EC Number:
- 202-613-0
- EC Name:
- Isobutyl methacrylate
- Cas Number:
- 97-86-9
- Molecular formula:
- C8H14O2
- IUPAC Name:
- isobutyl methacrylate
Constituent 1
Constituent 2
Results and discussion
Henry's Law constant H
- H:
- 34.4 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 013 hPa
- Remarks on result:
- other: Bond method (standard atmospheric pressure assumed)
Any other information on results incl. tables
HENRYWIN (v3.20) Program Results:
=============================
Bond Est : 3.39E-004 atm-m3/mole (3.44E+001 Pa-m3/mole)
Group Est: 9.52E-004 atm-m3/mole (9.64E+001 Pa-m3/mole)
SMILES : O=C(OCC(C)C)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, 2-methylpropyl ester
MOL FOR: C8 H14 O2
MOL WT : 142.20
--------------------------- HENRYWIN v3.20 Results --------------------------
Experimental Database Structure Match:
Name : METHACRYLIC ACID, I-BUTYL ESTER
CAS Num : 000097-86-9
Exp HLC : 5.23E-04 atm-m3/mole (53 Pa-m3/mole)
Temper : 25 deg C
Exp Ref : VP/WSOL
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 12 Hydrogen to Carbon (aliphatic) Bonds | | -1.4361
HYDROGEN | 2 Hydrogen to Carbon (olefinic) Bonds | | -0.2010
FRAGMENT | 3 C-C | | 0.3489
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 | 1.858
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 3.39E-004 atm-m3/mole
= 1.39E-002 unitless
= 3.44E+001 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 1 Cd (C)(CO) | ESTIMATE | 0.10
| 3 CH3 (X) | | -1.86
| 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 | 1.41
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 9.52E-004 atm-m3/mole
= 3.89E-002 unitless
= 9.64E+001 Pa-m3/mole
For Henry LC Comparison Purposes:
Exper Database: 5.23E-04 atm-m3/mole (5.30E+001 Pa-m3/mole)
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.302E-004 atm-m3/mole (6.385E+001 Pa-m3/mole)
VP: 1.58 mm Hg (source: User-Entered)
WS: 470 mg/L (source: User-Entered)
Applicant's summary and conclusion
- Conclusions:
- iBMA has a Henry constant of 34.4 Pa m³/mol and, hence, moderate volatility.
- Executive summary:
iBMA has a Henry constant of 34.4 Pa m³/mol and, hence, moderate volatility.
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