N,N,N'-Trimethylbis(2-aminoethyl)ether

Henry's Law constant

Administrative data

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:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

Maximum number of instances of bond in the training set compunds (Bond Contribution Values Derived by Least-Square Regression Analysisthe) exceeded (On-Line HENRYWIN User’s Guide, Appendix D).

Justification for type of information:

1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
HENRYWIN v3.20

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the HLC for the uncharged molecule at 25°C. This information is not required under REACH, but can be used in environmental exposure assessment regarding environmental fate (see also attached QPRF).
- See attached QPRF for reliability assessment.

Data source

Reference

Reference 1

Reference Type:

other: EPIWIN calculation

Title:

Unnamed

Year:

2018

Report date:

2018

Reference 2

Reference Type:

other: Estimation software

Title:

Estimation Programs Interface Suite for Microsoft Windows, v4.10

Author:

US EPA

Year:

2012

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

Calculation of Henry's Law Constant. Software used: SRC HENRYWIN v3.20: Bond estimation method

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

{2-[2-(dimethylamino)ethoxy]ethyl}(methyl)amine

EC Number:

641-132-4

Cas Number:

93240-93-8

Molecular formula:

C7 H18 N2 O

IUPAC Name:

{2-[2-(dimethylamino)ethoxy]ethyl}(methyl)amine

Results and discussion

Henry's Law constant H

Key result

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: The substance is not within the applicability domain of the model.

Any other information on results incl. tables

HENRYWIN v3.20 Results:

Class		Bond Contribution Description	Comment	Value
Hydrogen	17	Hydrogen to Carbon (aliphatic) Bonds		-2.0345
Hydrogen	1	Hydrogen to Nitrogen Bonds		1.2835
Fragment	2	C-C		0.2326
Fragment	5	C-N		6.5050
Fragment	2	C-O		2.1709
Result		Bond estimation method for LWAPC Value	Total	8.158
		Henrys Law Constant at 25 °C		1.70E-010 atm- m3/mole
				6.96E-009 unitless
				1.72E-005 Pa-m3/mole