Registration Dossier

Administrative data

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2010
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP study; Calculation method: software MPBPWIN Version v1.43, provided by the U.S. Environmental Protection Agency
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Cross-reference
Reason / purpose for cross-reference:
reference to other study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2010
Report date:
2010

Materials and methods

Test guideline
Qualifier:
equivalent or similar to guideline
Guideline:
other: Guidance on information requirements and chemical safety assessment, Chapter R.7a: Endpoint specific guidance, May 2008, ECHA.
Principles of method if other than guideline:
The vapour pressur of "Diisopropylsuccinate" was estimated by an atom/fragment contribution method using the software MPBPWIN Version v1.43,
provided by the U.S. Environmental Protection Agency.
This program (MPBPWIN) estimates the boiling point (at 760 mm Hg), melting point and vapour pressure of substances. Structures are entered into MPBPWIN by SMILES (Simplified Molecular Input Line Entry System) notations.
The estimation method for the boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group
Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994).
Melting point is estimated by two different methods; the first is the Joback Group contribution method, and the second is a Gold and Ogle method
which simply uses the following formula: Tm = 0.5839 Tb where Tm is the melting point in Kelvin and Tb is the boiling point in Kelvin. The Joback
adaptation in MPBPWIN is an extension of the original method to include the same groups as in the adapted Stein and Brown boiling point method
described above.
The vapour pressure is estimated in MPBPWIN by three methods; all three methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC, American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). For solids, a melting point is
required to adjust the vapour pressure from a super-cooled liquid to a solid. The Mackay method is not as applicable to as many chemical classes as
the other methods, so it is generally not preferred.
GLP compliance:
yes
Type of method:
other: QSAR

Test material

Constituent 1
Chemical structure
Reference substance name:
Diisopropyl succinate
EC Number:
213-110-0
EC Name:
Diisopropyl succinate
Cas Number:
924-88-9
Molecular formula:
C10H18O4
IUPAC Name:
diisopropyl succinate
Details on test material:
- Name of test material (as cited in study report):diisopropylsuccinate
- Physical state: liquid

Results and discussion

Vapour pressure
Temp.:
25 °C
Vapour pressure:
12.2 Pa
Remarks on result:
other: Calculated value (Mean of Antoine and Grain methods)

Any other information on results incl. tables

See attachement

Applicant's summary and conclusion

Conclusions:
The calculated vapour pressure is 12.2 Pa at 25 °C.
Executive summary:

The vapour pressur of "Diisopropylsuccinate" was estimated by an atom/fragment contribution method using the software MPBPWIN Version v1.43, provided by the U.S. Environmental Protection Agency.

The calculated vapour pressure is 12.2 Pa at 25 °C.