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Boiling point

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Reference
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
not applicable
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:
QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.
Qualifier:
no guideline followed
Principles of method if other than guideline:
not applicable. QSAR model (Estimation: EPI Suite (Adapted Stein & Brown method))
GLP compliance:
no
Remarks:
not applicable. QSAR model
Type of method:
other: not applicable. QSAR model
Boiling pt.:
ca. 549.19 °C
Atm. press.:
0 mm Hg
Decomposition:
no
Remarks:
no data provided by method
Remarks on result:
other: Selected VP: 8.19E-012 mm Hg (Modified Grain Method):1.09E-009 Pa (Modified Grain Method)

Overview of QSARs estimations on Boiling Point of sodium cumenesulphonate

 

Method

 

Results

Remarks

Reference

QSAR estimate

Boiling Point: 549.19 deg C (Adapted Stein and Brown Method)

Vapor Pressure Estimations (25 deg C):

 (Using BP: 549.19 deg C (estimated))

 (Using MP: 235.58 deg C (estimated))

   VP: 1.68E-014 mm Hg (Antoine Method)

     : 2.24E-012 Pa (Antoine Method)

   VP: 8.19E-012 mm Hg (Modified Grain Method)

     : 1.09E-009 Pa (Modified Grain Method)

   VP: 2.69E-011 mm Hg (Mackay Method)

     : 3.58E-009 Pa (Mackay Method)

 Selected VP: 8.19E-012 mm Hg (Modified Grain Method)

            : 1.09E-009 Pa (Modified Grain Method)

 

 

Valid with restrictions (2); QSAR method;

Estimated values

MPBPWIN (v.1.43)
Conclusions:
Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Boiling Point of 549.19 deg C (estimated) was established.
Executive summary:
Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Boiling Point of 549.19 deg C (estimated)  was established.

Description of key information

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Boiling Point of 549.19 deg C (estimated)  was established.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
549.19 °C

Additional information

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Boiling Point of 549.19 deg C (estimated)  was established.