Registration Dossier
Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
