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EC number: 212-782-2 | CAS number: 868-77-9
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 013
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:
- 2-hydroxyethyl methacrylate
- EC Number:
- 212-782-2
- EC Name:
- 2-hydroxyethyl methacrylate
- Cas Number:
- 868-77-9
- Molecular formula:
- C6H10O3
- IUPAC Name:
- 2-hydroxyethyl methacrylate
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- SMILIES structure: O=C(OCCO)C(=C)C
Results and discussion
Henry's Law constant H
- H:
- 0 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 : 7.03E-009 atm-m3/mole (7.13E-004 Pa-m3/mole)
Group Est: 4.55E-009 atm-m3/mole (4.62E-004 Pa-m3/mole)
SMILES : O=C(OCCO)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, 2-hydroxyethyl ester
MOL FOR: C6 H10 O3
MOL WT : 130.14
--------------------------- HENRYWIN v3.20 Results --------------------------
Experimental Database Structure Match:
Name : 2-HYDROXYETHYL METHACRYLATE
CAS Num : 000868-77-9
Exp HLC : 2.16E-07 atm-m3/mole (0.0219 Pa-m3/mole)
Temper : 25 deg C
Exp Ref : VP/WSOL
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 7 Hydrogen to Carbon (aliphatic) Bonds | | -0.8377
HYDROGEN | 2 Hydrogen to Carbon (olefinic) Bonds | | -0.2010
HYDROGEN | 1 Hydrogen to Oxygen Bonds | | 3.2318
FRAGMENT | 1 C-C | | 0.1163
FRAGMENT | 1 C-Cd | | 0.0635
FRAGMENT | 2 C-O | | 2.1709
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 | 6.541
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 7.03E-009 atm-m3/mole
= 2.88E-007 unitless
= 7.13E-004 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 1 Cd (C)(CO) | ESTIMATE | 0.10
| 1 CH3 (X) | | -0.62
| 2 CH2 (C)(O) | | -0.26
| 1 Cd-H2 | | -0.41
| 1 O-H (C) | | 4.45
| 1 O (C)(CO) | | -0.53
| 1 CO (Cd)(O) | ESTIMATE | 4.00
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 6.73
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 4.55E-009 atm-m3/mole
= 1.86E-007 unitless
= 4.62E-004 Pa-m3/mole
For Henry LC Comparison Purposes:
Exper Database: 2.16E-07 atm-m3/mole (2.19E-002 Pa-m3/mole)
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.593E-009 atm-m3/mole (9.720E-004 Pa-m3/mole)
VP: 0.06 mm Hg (source: User-Entered)
WS: 1.07E+006 mg/L (source: User-Entered)
Applicant's summary and conclusion
- Conclusions:
- HEMA has a Henry constant of 0.000462 Pa m³/mol and, hence, low volatility.
- Executive summary:
HEMA has a Henry constant of 0.000462 Pa m³/mol and, hence, low volatility.
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