Registration Dossier

Physical & Chemical properties

Boiling point

Currently viewing:

Administrative data

Link to relevant study record(s)

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
GLP compliance:
no
Remarks:
not applicable. QSAR model
Type of method:
other: not applicable. QSAR model
Boiling pt.:
ca. 280.51 °C
Atm. press.:
0.003 mm Hg
Decomposition:
no
Remarks:
no data provided by method

Overview of QSARs estimations on Boiling Point of S-allyl O-pentyl dithiocarbonate/Carbonic acid, dithio-, S-allyl O-pentyl ester/AIAXE

Method

 

Results

Remarks

Reference

QSAR estimate

Boiling Point:  280.51 deg C (Adapted Stein and Brown Method)

Vapor Pressure Estimations (25 deg C):

 (Using BP: 280.51 deg C (estimated))

 (Using MP: 50.88 deg C (estimated))

   VP:  0.00283 mm Hg (Antoine Method)

     :  0.377 Pa  (Antoine Method)

   VP:  0.00316 mm Hg (Modified Grain Method)

     :  0.421 Pa  (Modified Grain Method)

   VP:  0.00558 mm Hg (Mackay Method)

     :  0.744 Pa  (Mackay Method)

 Selected VP:  0.00316 mm Hg (Modified Grain Method)

            :  0.421 Pa (Modified Grain Method)

 Subcooled liquid VP:  0.00546 mm Hg (25 deg C, Mod-Grain method)

                    :  0.728 Pa  (25 deg C, Mod-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 280.51 deg C (estimated) was established.
Executive summary:
Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Boiling Point of 280.51 deg C (estimated)  was established.

Description of key information

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Boiling Point of 280.51 deg C (estimated)  was established.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
280.51 °C

Additional information