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Physical & Chemical properties

Boiling point

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Reference
Endpoint:
boiling point
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline followed
Principles of method if other than guideline:
The boiling point is estimated from molecular fragments (adapted Stein and Brown Method) by a software (EPISuite MPBPVP v1.43).
GLP compliance:
no
Type of method:
other: calculation
Specific details on test material used for the study:
SMILES: CCCCCCCCCCCCCCCC(=O)(OCC(COC(=O)(CCCCCCCC=CCC=CCCCCC))OC(=O)(CCCCCCCCCCCCCCCCCCC)); MOL FOR: C57 H106 O6; MOL WT : 887.48;
Boiling pt.:
825.66 °C
Atm. press.:
ca. 1 atm
Remarks on result:
other: adapted Stein and Brown Method

-------+-----+--------------------+----------+---------

TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE

-------+-----+--------------------+----------+---------

Group | 3 | -CH3             |  21.98 |  65.94

Group | 46 | -CH2-            |  24.22 | 1114.12

Group | 1 | >CH-             |  11.86 |  11.86

Group | 4 | =CH-             |  27.95 | 111.80

Group | 3 | -COO- (ester)    |  78.85 | 236.55

Corr | 1 | Diester-type     | -35.00 | -35.00

*  |    | Equation Constant |         | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 1703.45

RESULT- corr | BOILING POINT in deg Kelvin | 1098.82

| BOILING POINT in deg C      | 825.66

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Conclusions:
The estimate by EpiSuite for the boiling point of menhaden oil is 825.66 °C.
Executive summary:

The given boiling point of menhaden oil is calculated from molecular fragments (adapted Stein and Brown method) by MPBPVP, using EPI Suite. The obtained value is 825.66 °C. The EPA recommend that EPI Suite is a screening-level tool and should not be used if acceptable measured values are available.

Description of key information

Calculations predict a boiling point of menhaden oil of more than 800 °C. Therefore, the oil is expected to decompose before boiling. In a study regarding the thermal stability of menhaden oil, all samples were found to decompose at elevated temperatures above 200 °C (cf. Auto flammability_Yin.001).

Key value for chemical safety assessment

Additional information