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Physical & Chemical properties

Vapour pressure

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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.

Key value for chemical safety assessment

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.