Registration Dossier
Registration Dossier
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EC number: 232-311-4 | CAS number: 8002-50-4 Extractives and their physically modified derivatives such as proteins, carbohydrates, lipids, nucleic acids, inorganic ions, etc. obtained from Brevoortia tyrannis.
Boiling point
Administrative data
Link to relevant study record(s)
- 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
- 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.
Reference
-------+-----+--------------------+----------+---------
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
-------------------------------------------------------
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
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