Registration Dossier
Registration Dossier
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EC number: 278-593-2 | CAS number: 77017-20-0
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The result, obtaintd by a reliable and scientifically adequate international model of EPI Suite (MPBVP v.1.43), is adequate for the purpose of WoE approach.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: calculation
- Title:
- MPBVP 1.43
- Author:
- US EPA
- Year:
- 2 013
- Bibliographic source:
- EPI Suite v4.11
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR
- GLP compliance:
- no
- Remarks:
- not applicable to QSAR models
Test material
- Reference substance name:
- 16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate
- EC Number:
- 278-593-2
- EC Name:
- 16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate
- Cas Number:
- 77017-20-0
- Molecular formula:
- C23H28O6
- IUPAC Name:
- 2-[(1S,2R,3aS,3bS,9aS,11aS)-1,2-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate
- Reference substance name:
- C(=O)(C1(O)C2(C)C(C3C(C4(C)C(=CC(=O)C=C4)CC3)=CC2)CC1O)COC(C)=O
- IUPAC Name:
- C(=O)(C1(O)C2(C)C(C3C(C4(C)C(=CC(=O)C=C4)CC3)=CC2)CC1O)COC(C)=O
Constituent 1
Constituent 2
Results and discussion
Vapour pressure
- Temp.:
- 25 °C
- Vapour pressure:
- other: see below
- Remarks on result:
- other: 2.47E-013 mm Hg - Calculated by MPBVP (Modified Grain Method)
Any other information on results incl. tables
Experimental melting point has been inserted as 203.79°C, while boiling point has been estimated by the same module MPBVP v.1.43 as 515.48°C (Adapted Stein and Brown Method).
Applicant's summary and conclusion
- Conclusions:
- By calculation with a reliable software, a vapour pressure of 2.47E-013 mm Hg has been estimated.
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