Amines, tallow alkyl, reaction products with hexamethylenediamine and TDI

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Principles of method if other than guideline:

- Software tool(s) used including version: EPISuite v.4.11 and SPARC v6.0
- Model(s) used: MPBPVP v1.43 and SPARC v6.0
- Model description: see fields 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for non-standard information' and 'Attached justification'

Type of method:

other: QSAR

Key result

Temp.:

25 °C

Vapour pressure:

>= 0 - <= 0 Pa

Table 1:Vapour pressure predictions

Model	Sub-Model	SMILES	Vapour Pressure (mm Hg)	Vapour Pressure (Pa)	Comments
Epiweb v4.11	MPBPVP v1.43	CCCCCCCCCCCCCCCCNC(=O)NC1=CC(=CC=C1C)NC(=O)NCCCCCCNC(=O)NC2=CC=C(C)C(=C2)NC(=O)NCCCCCCCCCCCCCCCC	3.94E-030	9.92E-028	Modified Grain method. BP: 1161.4 °C (estimated); MP: 349.84 °C (estimated)
SPARC	SPARC v6.0		-	2.12E-44
Epiweb v4.11	MPBPVP v1.43	CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC(=CC=C1C)NC(=O)NCCCCCCNC(=O)NC2=CC=C(C)C(=C2)NC(=O)NCCCCCCCCCCCCCCCC	6.24E-031	8.31E-029	BP: 1189.35°C (estimated); MP: 349.84°C (estimated)
SPARC	SPARC v6.0		-	5.2.E-46
Epiweb v4.11	MPBPVP v1.43	CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC(=CC=C1C)NC(=O)NCCCCCCNC(=O)NC2=CC=C(C)C(=C2)NC(=O)NCCCCCCCCCCCCCCCCCC	1.32E-31	1.76E-29	BP: 1212.56°C (estimated); MP: 349.84°C (estimated)
SPARC	SPARC v6.0		-	1.26E-47
Epiweb v4.11	MPBPVP v1.43	CCCCCCCCC\C=C\CCCCCCCNC(=O)NC1=CC(=CC=C1C)NC(=O)NCCCCCCNC(=O)NC2=CC=C(C)C(=C2)NC(=O)NCCCCCCCC\C=C\CCCCCCCC	8.15E-32	1.09E-29	BP: 1219.71°C (estimated); MP: 349.84°C (estimated)
SPARC	SPARC v6.0		-	6.34E-44

Selected VP: 5.24E-46 – 9.92E-28 Pa 

Conclusions:

The vapour pressure of the test item was determined by QSAR modelling using two models, SPARC v6.0 and EPISuite v4.11; MPBPVP v1.43, to be in the range 5.2E-46 to 9.92E-28 Pa.

Executive summary:

The vapour pressure of the test item was determined by QSAR modelling using two models, SPARC v6.0 and EPISuite v4.11; MPBPVP v1.43, to be in the range 5.2 x 10 ^-46 to 9.92 x 10 ^-28 Pa. Standard test methods, according to OECD guideline 104, are able to measure vapour pressure from 10 x 10^-10 Pa to 10 x 10⁵ Pa. Predicted vapour pressure for the substance is below 10 x 10^-10 Pa, therefore QSAR modelling has been performed for this endpoint.

Description of key information

The vapour pressure of the test item was determined by QSAR modelling using two models, SPARC v6.0 and EPISuite v4.11; MPBPVP v1.43, to be in the range 5.2E-46 to 9.92E-28 Pa.

Additional information

In accordance with REACH Regulation Annex XI, studies on vapour pressure do not need to be conducted as measurement is technically not feasible. Standard test methods, according to OECD guideline 104, are able to measure vapour pressure from 10 x 10^-10Pa to 10 x 10⁵Pa. Predicted vapour pressure for the substance is below 10 x 10^-10Pa. Additionally, PU substances are not synthesized as “pure” compounds and do not exist except in the presence of a base oil grease matrix. High temperature stability indicates that the structures of PU substances are robust and resistant to diffusion out of the grease matrix. Release of the PU thickeners from the grease into air is very unlikely as the thickeners have low vapour pressures and are embedded within the grease matrix.