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Environmental fate & pathways

Henry's Law constant

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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:
2022

Materials and methods

Test material

Constituent 1
Chemical structure
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
Constituent 2
Reference substance name:
Tetraglyme
IUPAC Name:
Tetraglyme

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.