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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

GLP compliance:
no

Test material

Constituent 1
Chemical structure
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%

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.