Reaction mass of 2,2'-(Ethylenedioxy)diethanol and 3,6,9-Trioxaundecane-1,11-diol

Henry's Law constant

Link to relevant study record(s)

Reference

Reference 1

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

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.

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

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

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

Results table:

CLASS	BOND CONTRIBUTION DESCRIPTION		COMMENT	VALUE
HYDROGEN	12	Hydrogen to Carbon (aliphatic) Bonds		-1.4346
HYDROGEN	2	Hydrogen to Oxygen Bonds		6.4635
FRAGMENT	3	C-C		0.3489
FRAGMENT	6	C-O		6.5128
FACTOR	1	Additional aliphatic alcohol -OH(s)		-3.0000
RESULT		Bond Estimation Method for LWAPC value	TOTAL	8.889
HENRYs LAW CONSTANT at 25 °C				3.16E-011 atm·m3/mole
				1.29E-009 unitless
				3.20E-006 Pa·m3/mole

Reference 2

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

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.

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

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

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

Results table:

CLASS	BOND CONTRIBUTION DESCRIPTION		COMMENT	VALUE
HYDROGEN	16	Hydrogen to Carbon (aliphatic) Bonds		-1.9148
HYDROGEN	2	Hydrogen to Oxygen Bonds		6.4635
FRAGMENT	4	C-C		0.4652
FRAGMENT	8	C-O		8.6838
FACTOR	1	Additional aliphatic alcohol -OH(s)		-3.0000
RESULT		Bond Estimation Method for LWAPC value	TOTAL	10.698
HENRYs LAW CONSTANT at 25 °C				4.91E-013 atm·m3/mole
				2.01E-011 unitless
				4.97E-008 Pa·m3/mole

Description of key information

Based on the calculated data for the main constituents, EC 907-131-0 will not evaporate from the water surface into the atmosphere.

Additional information

QSAR-disclaimer

In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.

According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.

The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and, therefore, the endpoint(s) sufficiently covered and suitable for risk assessment.

The substance is a multi-constituent substance. The main constituents of Mixed Glycols (EC 907-131-0) are triethylene glycol (TGE, CAS 112-27-6, 10-80% w/w) and tetraethylene glycol (Tetra-EG, CAS 112-60-7, 10-80% w/w). Therefore, the assessment of the substance’s Henry’s Law constant is based on the available data for the main constituents.

No experimental data are available. Therefore, the Henry's Law constant (HLC) was calculated by using a (Q)SAR estimation model. The bond estimation method of HENRYWIN v3.20 (EPISuite v 4.11; BASF SE, 2021) estimated the HLC of triethylene glycol and tetraethylene glycol to be 2.6E-11 and 4.97e-8 Pa*m³/mol respectively. This estimate refers to the uncharged molecule. Although the substances (CAS 112-27-6 and CAS 112-60-7) did not fall entirely within the applicability domain of this QSAR, the additional carbon-oxygen bond is not expected to have significantly influenced the calculation. As the bond estimation method is regarded to be a reliable estimation method, the result is used in the assessment of the substances.

Based on the calculated data for the main constituents, EC 907-131-0 will not evaporate from the water surface into the atmosphere.