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EC number: 308-208-6 | CAS number: 97925-95-6
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Guideline:
- other: estimated by calculation
- Principles of method if other than guideline:
- Calculation based on HENRYWIN programme v3.20; Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.00. United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Remarks:
- calculation
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: C13 (Bond estimation method)
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: C15 (Bond estimation method)
Reference
1) Atmer 163 (C13)
Bond Est : 2.58E-009 atm-m3/mole (2.61E-004 Pa-m3/mole)
Group Est: 1.31E-012 atm-m3/mole (1.33E-007 Pa-m3/mole)
SMILES : CCCCCCCCCCCCCN(CCO)(CCO)
MOL FOR: C17 H37 N1 O2
MOL WT : 287.49
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 35 Hydrogen to Carbon (aliphatic) Bonds | | -4.1887
HYDROGEN | 2 Hydrogen to Oxygen Bonds | | 6.4635
FRAGMENT | 14 C-C | | 1.6283
FRAGMENT | 3 C-N | | 3.9030
FRAGMENT | 2 C-O | | 2.1709
FACTOR | 1 Additional aliphatic alcohol -OH(s) | | -3.0000
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 6.977
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 2.58E-009 atm-m3/mole
= 1.05E-007 unitless
= 2.61E-004 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 1 CH3 (X) | | -0.62
| 11 CH2 (C)(C) | | -1.65
| 2 CH2 (C)(O) | | -0.26
| 3 CH2 (C)(N) | | -0.24
| 2 O-H (C) | | 8.90
| 1 N (C)(C)(C) | | 4.14
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 10.27
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 1.31E-012 atm-m3/mole
= 5.37E-011 unitless
= 1.33E-007 Pa-m3/mole
2) Atmer 163 (C15)
Bond Est : 4.54E-009 atm-m3/mole (4.61E-004 Pa-m3/mole)
Group Est: 2.62E-012 atm-m3/mole (2.66E-007 Pa-m3/mole)
SMILES : CCCCCCCCCCCCCCCN(CCO)(CCO)
MOL FOR: C19 H41 N1 O2
MOL WT : 315.54
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 39 Hydrogen to Carbon (aliphatic) Bonds | | -4.6674
HYDROGEN | 2 Hydrogen to Oxygen Bonds | | 6.4635
FRAGMENT | 16 C-C | | 1.8609
FRAGMENT | 3 C-N | | 3.9030
FRAGMENT | 2 C-O | | 2.1709
FACTOR | 1 Additional aliphatic alcohol -OH(s) | | -3.0000
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 6.731
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 4.54E-009 atm-m3/mole
= 1.86E-007 unitless
= 4.61E-004 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 1 CH3 (X) | | -0.62
| 13 CH2 (C)(C) | | -1.95
| 2 CH2 (C)(O) | | -0.26
| 3 CH2 (C)(N) | | -0.24
| 2 O-H (C) | | 8.90
| 1 N (C)(C)(C) | | 4.14
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 9.97
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 2.62E-012 atm-m3/mole
= 1.07E-010 unitless
= 2.66E-007 Pa-m3/mole
Description of key information
Atmer 163 has a low volatility (Henry’s Law constant: 0.000261 - 0.000461 Pa m³/mol).
Key value for chemical safety assessment
Additional information
No experimental result for the determination of the Henry’s Law constant of Atmer 163 (CAS No. 97925-95-6) is available. Therefore, the Henry's Law constant was calculated to be 0.000261 - 0.000461 Pa m³/mol using SMILES notations (HENRYWIN, Episuite, 2010). The estimated values vary between the test material components since the substance is a multi-constituent.
In conclusion, the test substance has only a low volatility and will not evaporate from the water phase to the air.
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