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EC number: 205-594-7 | CAS number: 143-24-8
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
Test material
- Reference substance name:
- Bis(2-(2-methoxyethoxy)ethyl) ether
- EC Number:
- 205-594-7
- EC Name:
- Bis(2-(2-methoxyethoxy)ethyl) ether
- Cas Number:
- 143-24-8
- Molecular formula:
- C10H22O5
- IUPAC Name:
- 2,5,8,11,14-pentaoxapentadecane
- Reference substance name:
- Tetraglyme
- IUPAC Name:
- Tetraglyme
Constituent 1
Constituent 2
Results and discussion
Henry's Law constant Hopen allclose all
- Key result
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: BOND CONTRIBUTION DESCRIPTION
- Key result
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: GROUP CONTRIBUTION DESCRIPTION
Applicant's summary and conclusion
- Conclusions:
- Bond Est : 5.03E-011 atm-m3/mole (5.09E-006 Pa-m3/mole)
Group Est: 1.04E-014 atm-m3/mole (1.06E-009 Pa-m3/mole)
SMILES : O(CCOCCOCCOC)CCOC
CHEM : 2,5,8,11,14-Pentaoxapentadecane
MOL FOR: C10 H22 O5
MOL WT : 222.28
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 22 Hydrogen to Carbon (aliphatic) Bonds | | -2.6329
FRAGMENT | 4 C-C | | 0.4652
FRAGMENT | 10 C-O | | 10.8547
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 8.687
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 5.03E-011 atm-m3/mole
= 2.06E-009 unitless
= 5.09E-006 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 2 CH3 (X) | | -1.24
| 8 CH2 (C)(O) | | -1.04
| 5 O (C)(C) | | 14.65
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 12.37
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 1.04E-014 atm-m3/mole
= 4.27E-013 unitless
= 1.06E-009 Pa-m3/mole - Executive summary:
The US EPA property estimation program HENRYWIN V.3.2 calcultes e.g. for the Henry's law constant 5.09 E-06 Pa*m3/mole (Bond Contribution description) and 1.06 E-09 Pa*m3/mole (Group Contribution description) which corresponds to the unitless air/water partioning coefficient of 2.06 E-09 (Bond Contribution description) and 4.27 E-13 (Group Contribution description), respectively.
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