Nonanedioic acid, 1,9-bis(2-octyldodecyl) ester

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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 adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
Properties - Vapor Pressure

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".

5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Calculation based on SPARC version v4.6, "Properties" calculation type

- Software tool(s) used including version: SPARC v4.6
- Model(s) used: Properties - Vapor Pressure (Pa)
The model utilizes a conventional LFER (Linear Free Energy Relationships), SAR (Structure Activity Relationships) and PMO (Perturbed Molecular Orbital) theory. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (315 molecules) and for the external validation (747 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'.

GLP compliance:

no

Type of method:

other: QSAR

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Calculated value: 2.73E-20 Pa

QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 2

Endpoint:

vapour pressure

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

10-17 Sep 2008

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method applying reliable experimental data

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Deviations:

yes

Remarks:

As the result of the experimental method applied is not in the recommended range, the vapour pressure is calculated based on the determinations of boiling point and heat of vaporization in another related DSC experiment (boiling point, reliability RL=1).

Qualifier:

according to guideline

Guideline:

other: internal procedure VTA(S)31X07001.01 "Determination of the vapour pressure curve of solid and liquid substances by means of DSC"

GLP compliance:

yes

Type of method:

other: estimated by calculation applying reliable experimental data

Temp.:

20 °C

Vapour pressure:

<= 0.002 Pa

Calculated result; considerations about transition or decomposition are not applicable.

The vapour pressure (as the upper limit) was estimated from the equation:

ln (P/P_b) = (DELTA_H_b/RT_b )*[1 - (3 - 2t)^m/t - 2m(3 - 2t)^(m-1)ln t] atm

with:

DELTA_H_b = T_b*[K_f*R*ln(82.06*T_b)] J/(mol*K),

t = T/T_b,

m = 0.4133 - 0.2575*t,

where:

P - vapour pressure in atm at temperature T (here at 20 °C = 293.2 K),

P_b - vapour pressure at boiling temperature T_b (=1009 mBar),

T - temperature at which the vapour pressure is calculated (= 293.2 K),

T_b - lowest boiling temperature from the range 389 -454 °C (= 389 °C = 662.2 K),

DELTA_H_b - evapouration heat in cal/mol (= 63629 J/mol) at T,

R - universal gas constant (=8.314 J/(mol*K)),

m = 0.2993,

K_f - dipole moment factor (=1.06).

Description of key information

≤ 1.9E-3 Pa at 20 °C

Additional information

The vapour pressure of the substance nonanedioic acid, bis(2 -octyldodecyl) ester (CAS 897626 -46 -9) was determined according to the EC Guideline A.4. The in the guideline recommended calculation procedure was applied, because the experimentally determined value (dynamic method employing DSC) was outside the prescribed range. For the calculation, values of boiling temperature and heat of vaporization were applied as determined in the related DSC experiment according to the EC Guideline A2 (RL = 1). A non-volatile character of the substance is confirmed by a SPARC v4.6 calculation (2.73E-20 Pa).