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EC number: 203-794-9 | CAS number: 110-71-4
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- QSAR, reliable program used (HENRYWIN) from EPI Suite
Data source
Reference
- Reference Type:
- other: Estimation
- Title:
- EPI Suite HENRYWIN (v.3.20) Results
- Author:
- N.N.
- Year:
- 2 022
Materials and methods
- GLP compliance:
- no
Test material
- Reference substance name:
- 1,2-dimethoxyethane
- EC Number:
- 203-794-9
- EC Name:
- 1,2-dimethoxyethane
- Cas Number:
- 110-71-4
- Molecular formula:
- C4H10O2
- IUPAC Name:
- 1,2-dimethoxyethane
- Details on test material:
- Purity > 99%
Constituent 1
Results and discussion
Henry's Law constant Hopen allclose all
- Key result
- H:
- 1.36 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: BOND CONTRIBUTION DESCRIPTION
- Key result
- H:
- 0.108 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: GROUP CONTRIBUTION DESCRIPTION
Applicant's summary and conclusion
- Conclusions:
Bond Est : 1.34E-005 atm-m3/mole (1.36E+000 Pa-m3/mole)
Group Est: 1.07E-006 atm-m3/mole (1.08E-001 Pa-m3/mole)
SMILES : O(CCOC)C
CHEM : Ethane, 1,2-dimethoxy-
MOL FOR: C4 H10 O2
MOL WT : 90.12
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 10 Hydrogen to Carbon (aliphatic) Bonds | | -1.1968
FRAGMENT | 1 C-C | | 0.1163
FRAGMENT | 4 C-O | | 4.3419
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 3.261
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 1.34E-005 atm-m3/mole
= 5.48E-004 unitless
= 1.36E+000 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 2 CH3 (X) | | -1.24
| 2 CH2 (C)(O) | | -0.26
| 2 O (C)(C) | | 5.86
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 4.36
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 1.07E-006 atm-m3/mole
= 4.37E-005 unitless
= 1.08E-001 Pa-m3/mole- Executive summary:
The US EPA property estimation program HENRYWIN V.3.2 calcultes e.g. for the Henry's law constant 0.1 Pa*m3/mole (Group Contribution description) and 1.36 Pa*m3/mole (Bond Contribution description) which corresponds to the unitless air/water partioning coefficient of 4.37 E-05 (Group Contribution description) and 5.48 E-04 (Bond Contribution description), respectively.
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