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EC number: 206-341-3
CAS number: 329-01-1
Validity of the model:
1. Defined Endpoint: Vapour pressure
2. Unambigous algorithm: modified
Grain method was used for calculation.
3. Applicability domain: Because an experimental boiling point is
available for the substance the applicablity domain is just described by
the molecular weight range. With a molecular weight of 187.12 g/mole the
substance is within the applicable range of 16 - 943 g/mole.
4. Statistical characteristics: Correlation coefficient of the total
test set is r2= 0.949.
5. Mechanistic interpretation: The vapour pressure is related to
fugacity models describing the distribution of the substance in the
Adequacy of prediction: The result for m-Trifluormethylphenylisocyanat
falls within the applicability domain described above and the estimation
rules applied for the substance appears appropriate. Therefore the
predicted value can be considered reliable yielding a useful result for
The vapour pressure of m-Trifluormethylphenylisocyanat was predicted
using the QSAR calculation of the Estimation Programm Interface
EPI-Suite v4.1. The experimental boiling point of 174°C (at 1013 hPa)
was taken into account for estimation. Using the modified
Grain method the vapour pressure was estimated to be 172 Pa at
25°C. The predicted value can be considered reliable yielding a useful
result for further assessment.
The vapour pressure of m-Trifluormethylphenylisocyanat is 172 Pa (estimated by Currenta, 2012).
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