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Physical & Chemical properties

Vapour pressure

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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:
2013
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

Constituent 1
Chemical structure
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
Constituent 2
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

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.