Registration Dossier
Registration Dossier
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EC number: 221-220-5 | CAS number: 3033-62-3
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- other: modeling
- Title:
- No information
- Author:
- EPI Suite v. 4.00
- Year:
- 2 011
- Bibliographic source:
- EPI SUMMARY (v4.00)
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- HENRYWIN (v3.20) Program:
=============================
SMILES : N(CCOCCN(C)C)(C)C
CHEM : 2,2'-Oxybis(N,N-dimethyl ethanamine)
MOL FOR: C8 H20 N2 O1
MOL WT : 160.26 - GLP compliance:
- no
Test material
- Reference substance name:
- N,N,N',N'-tetramethyl-2,2'-oxybis(ethylamine)
- EC Number:
- 221-220-5
- EC Name:
- N,N,N',N'-tetramethyl-2,2'-oxybis(ethylamine)
- Cas Number:
- 3033-62-3
- Molecular formula:
- C8H20N2O
- IUPAC Name:
- {2-[2-(dimethylamino)ethoxy]ethyl}dimethylamine
- Test material form:
- liquid
Constituent 1
Results and discussion
Henry's Law constant H
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond Est : 3.74E-010 atm-m3/mole (3.79E-005 Pa-m3/mole); Group Est: 1.20E-010 atm-m3/mole (1.21E-005 Pa-m3/mole)
Any other information on results incl. tables
HENRYWIN (v3.20) Program Results:
=============================
Bond Est : 3.74E-010 atm-m3/mole (3.79E-005 Pa-m3/mole)
Group Est: 1.20E-010 atm-m3/mole (1.21E-005 Pa-m3/mole)
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 20 Hydrogen to Carbon (aliphatic) Bonds | | -2.3935
FRAGMENT | 2 C-C | | 0.2326
FRAGMENT | 6 C-N | | 7.8060
FRAGMENT | 2 C-O | | 2.1709
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 7.816
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 3.74E-010 atm-m3/mole
= 1.53E-008 unitless
= 3.79E-005 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 4 CH3 (X) | | -2.48
| 2 CH2 (C)(O) | | -0.26
| 2 CH2 (C)(N) | | -0.16
| 1 O (C)(C) | | 2.93
| 2 N (C)(C)(C) | | 8.28
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 8.31
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 1.20E-010 atm-m3/mole
= 4.90E-009 unitless
= 1.21E-005 Pa-m3/mole
Applicant's summary and conclusion
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