Cyclohexane-1,2,4-triyltris(ethylene)

Henry's Law constant

Link to relevant study record(s)

Reference

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:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
HENRYWIN version 3.20 (March 2011), part of EPI Suite v.410 (©US EPA and in cooperation with Syracuse Research Corp., New York, USA)

2. MODEL (incl. version number)
HENRYWIN version 3.20

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS: 2855-27-8
SMILES : C(CC(C=C)C1C=C)C(C1)C=C
CHEM : CYCLOHEXANE, 1,2,4-TRIETHENYL-


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The program HENRYWIN estimates the Henry's Law Constant of organic compounds based on the bond contribution method and the Group contribution method.

5. APPLICABILITY DOMAIN
The intended applicability domain are organic chemicals. The average molecular weight of the substances in the trainings set for the bond method is 145 (min 26, max 451) and consists of 442 substances. The molecular weight of the test substance is in the range of the training set.

6. ADEQUACY OF THE RESULT
The programme is commonly used to predict the Henry's Law constant. The test substance falls in the applicability domain.

Guideline:

other: (Q)SAR calculation method

Version / remarks:

HENRYWIN v.3.20

Qualifier:

according to guideline

Guideline:

other: REACh Guidance document on QSAR R.6

Principles of method if other than guideline:

QSAR estimation with HENRYWIN v3.20 (March 2011) using the EPIWIN 4.1 software package.

GLP compliance:

no

Specific details on test material used for the study:

CAS number

H:

0.303 atm m³/mol

Temp.:

25 °C

Remarks on result:

other: HENRYWIN (v3.20) Program Results

Key result

H:

30 700 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: HENRYWIN program

Remarks:

Bond estimation

Group estimation: incomplete

Conclusions:

The Henry's Law constant has been estimated at 25 deg C to be 3.03E-001 atm m3/mol according to the bond method, corresponding to 3.07E+004 Pa m3/mol.

Description of key information

The Henry's Law constant of the test substance is estimated to be 3.07E+004 Pa-m3/mol (HENRYWIN v. 3.20, bond estimation method).

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):

30 700

at the temperature of:

25 °C

Additional information

Experimental studies on the Henry's law constant with 1,2,4-Trivinylcyclohexane are not available. Therefore, the Henry's Law constant has been estimated by QSAR estimation. Based on the bond estimation method of the program HENRYWIN v.3.20, the Henry's law constant of the test substance is 3.07E+004 Pa-m3/mol (0.303E-001 atm-m3/mol), indicating that rapid evaporation of the test substance from water into air is likely. According to the guidance document R.7a (July 2017), substances with a Henry's Law constant around 100 Pa*m3/mol will show rapid volatilisation, but the rate of volatilisation depends on environmental conditions.