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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:
1,2-bis(2-methoxyethoxy)ethane
EC Number:
203-977-3
EC Name:
1,2-bis(2-methoxyethoxy)ethane
Cas Number:
112-49-2
Molecular formula:
C8H18O4
IUPAC Name:
2,5,8,11-tetraoxadodecane
Constituent 2
Reference substance name:
Triethyleneglycoldimethylether
IUPAC Name:
Triethyleneglycoldimethylether
Details on test material:
Identity: Triethyleneglycoldimethylether
Purity: 99.8% (by GC)

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
H:
0 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: GROUP CONTRIBUTION DESCRIPTION

Applicant's summary and conclusion

Conclusions:
The US EPA property estimation program HENRYWIN V.3.2 calcultes e.g. for the Henry's law constant 4.95E-07 Pa*m3/mole (Group Contribution description) and 3.28E-04 Pa*m3/mole (Bond Contribution description) which corresponds to the unitless air/water partioning coefficient of 2.00E-10 (Group Contribution description) and 1.32E-07 (Bond Contribution description), respectively.
Executive summary:


Bond Est : 3.24E-009 atm-m3/mole (3.28E-004 Pa-m3/mole)
Group Est: 4.88E-012 atm-m3/mole (4.95E-007 Pa-m3/mole)


SMILES : O(CCOCCOC)CCOC
CHEM : 2,5,8,11-Tetraoxadodecane
MOL FOR: C8 H18 O4
MOL WT : 178.23
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 18 Hydrogen to Carbon (aliphatic) Bonds | | -2.1542
FRAGMENT | 3 C-C | | 0.3489
FRAGMENT | 8 C-O | | 8.6838
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 6.879
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 3.24E-009 atm-m3/mole
= 1.32E-007 unitless
= 3.28E-004 Pa-m3/mole


--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 2 CH3 (X) | | -1.24
| 6 CH2 (C)(O) | | -0.78
| 4 O (C)(C) | | 11.72
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 9.70
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 4.88E-012 atm-m3/mole
= 2.00E-010 unitless
= 4.95E-007 Pa-m3/mole