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EC number: - | CAS number: -
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2017
- 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 limited documentation / justification
- Justification for type of information:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH datagaps
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
- GLP compliance:
- no
- Type of method:
- other: Stein and Brown Method
- Specific details on test material used for the study:
- No test material used
CAS Number: 7333-86-0
SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1 - Key result
- Boiling pt.:
- 552.58 °C
- Atm. press.:
- 101.3 kPa
- Conclusions:
- The boiling point of the substance was estimated to be 552.58°C using MPBPVP (v.1.43) of EPI-Suite (v4.11)
- Endpoint:
- boiling point
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2018 January 16-30
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Guideline study under GLP.
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7220 (Boiling Point / Boiling Range)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 103 (Boiling Point)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.2 (Boiling Temperature)
- GLP compliance:
- yes
- Type of method:
- ebulliometer
- Remarks:
- Stuart SMP20 Melting Point Apparatus
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Vertellus LLC, 48654
- Expiration date of the lot/batch: 2020 May 17
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: room temperature
- Stability under test conditions: expected to be stable for duration of testing - Key result
- Boiling pt.:
- 175.7 °C
- Atm. press.:
- 101.3 kPa
- Decomposition:
- no
- Remarks:
- no evidence
- Conclusions:
- The boiling point of the test substance was evaluated according to procedures described in OPPTS 830.7220, OECD TG 103, and EC method A2. The boiling point of the test substance was observed to be 175.7 ºC.
Referenceopen allclose all
CAS Number: 7333-86-0
SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1
CHEM : Benzoic acid, 4- (octadecylamino)carbonyl -, methyl ester
MOL FOR: C27 H45 N1 O3
MOL WT : 431.66
| Replicate # | Boiling Ranges Observed (°C) | Boiling Point Observed (°C) | ||
| Initial | Final | Individual | Mean +- SD | |
| 1 | 170.0 | 175.5 | 175.5 | 175.7 ± 0.2 |
| 2 | 175.3 | 175.8 | 175.8 | |
Description of key information
175.7 ºC
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 175.7 °C
Additional information
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