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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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Physical & Chemical properties

Vapour pressure

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vapour pressure
Type of information:
Adequacy of study:
key study
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:
The QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) are attached to this IUCLID record.
no guideline required
Principles of method if other than guideline:
The model used (MPBPWIN v1.43 - Epiweb) was fully validated for the substance type (organics), is scientifically valid (providing separate results based upon the Antoine, Grain, Modified Grain and Mackay methods) and is recommended for the regulatory endpoint by the ECHA guidance document R.7a: Endpoint specific guidance, Section R.
GLP compliance:
Type of method:
other: QSAR estimation (Modified Grain method)
Specific details on test material used for the study:
- SMILES:c1ccc(cc1)N=Nc2c(c3c(cc(cc3cc2S(=O)(=O)O([Na]))S(=O)(=O)O([Na]))Nc4nc(nc(n4)CL)CL)O
- Boiling point: not experimentally determined due to thermal degradation (not used for the model prediction).
- Melting point: not experimentally determined due to thermal degradation (not used for the model prediction).
Key result
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: calculated (Modified Grain method)


The substance falls within the application domain of the model. No structural analogues were identified.

The boiling point was estimated to be 996.14 °C based on the Stein & Brown method

The melting point was estimated to be 349.84 °C based on the adapted Joback Method and the Gold and Ogle Method.

Description of key information

Using MPBPWIN v1.43, the vapour pressure was estimated to be 2.76E-25 Pa by the Modified Grain Method.

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
25 °C

Additional information

The substance is a solid powder at room temperature and normal atmospheric pressure. The boiling and melting point of the substance could not be determined because of thermal degradation of the test substance, which started at 200°C. Therefore, the vapour pressure is expected to be very low at normal atmospheric conditions. The experimental determination of the vapour pressure is not technically possible because of the decomposition of the test substance. An estimation of the vapour pressure of the test substance was done using MPBPWIN v1.43. Within the estimation model, the Modified Grain method was chosen as it may be the best vapour pressure estimation method currently available. This method predicted a vapour pressure of 2.76E-25 at 25 °C. Based on the extremely low predicted vapour pressure and the high melting point of the test substance, volatilization, hence inhalatory exposure and partitioning to air are negligible.