Registration Dossier

Physical & Chemical properties

Endpoint summary

Administrative data

Description of key information

Additional information

Discussion of physicochemical properties of whole substance

The substance is a complex mixture of hydrocarbons with carbon numbers in the range C14 to C16. It is a liquid, with a pour point of less than 0°C and a boiling range of 258-273°C at 101.8 kPa. The measured relative density of the substance is 0.773 at 20±0.5°C and measured kinematic viscosity values are 3.2 mm²/s at 25ºC and 2.3 mm²/s at 40ºC .

The substance has measured vapour pressure values of 0.23 Pa at 20°C, 0.44 Pa at 25ºC and 7.1 Pa at 50°C. It has a measured water solubility value of <0.1 mg/l at 20±0.5°C and a measured log Kow of 6.85 to >7.2 at 35°C and pH 7.3. It is not considered to be surface active.

Based on its structure and safe handling in use it is not considered to be flammable, have explosive or oxidising properties or be flammable in contact with air or moisture. It has a measured flash point of 111± 2°C (closed cup) with an auto-ignition temperature of 204 ± 5°C at 99.8 – 100.8 kPa.

Based on these physicochemical properties, the substance is not classified with regards to Regulation (EC) No 1272/2008 (CLP Regulation).

Physicochemical properties of constituents

For the purposes of the Chemical Safety Assessment, substances in the Category have been assessed using the PETRORISK model. An example is attached in Section 13 of the IUCLID dossier.

As supporting information, predicted property data for vapour pressure, water solubility,n-octanol/water partition coefficient (log Kow) and Henry’s Law constant (HLC) were obtained for the constituents using separately validated Quantitative Structure Activity Relationships (QSARs), as described below.

 

Partition coefficient

 

The individual constituent of the substance has a predicted log Kow value of 6.58 to 8.62 at 20°C using a validated QSAR estimation method. Further details about the prediction are in the QMRF and QPRF attached to the IUCLID dossier.

 

Water solubility

 

The individual constituent of the substance has a predicted water solubility value of <0.0001 to 4.3E-03 mg/l at 20°C. Therefore, the constituents are considered insoluble in water on the basis of available predicted results. Further details about the prediction are in the QMRF and QPRF attached to the IUCLID dossier.

Vapour pressure

 

The individual constituent of the substance has a predicted vapour pressure value of 1.1E-01 Pa to 11.5 Pa at 25°C using a validated QSAR estimation method. Further details about the prediction are in the QMRF and QPRF attached to the IUCLID dossier.

Henry’s Law Constant (HLC)

Values can be calculated from the other physicochemical properties using the expression:

HLC (Pa.m3/mol) = [VP (Pa) x MW (g/mol)] ÷ [WS (mg/l)]

Where:

VP= vapour pressure;MW= molecular weight;WS= water solubility

Summary of relevant properties of constituents

The data are summarised in the table below

 

Table: Predicted physicochemical properties for constituents of Hydrocarbons, C14-C16, n-alkanes, isoalkanes 2% aromatics

 

Carbon

Number

CH3

CH2

branched

Vapour pressure (Pa) at 25°C

log Kow

Water solubility at 20°C (mg/l)

13

2

11

0

9.14E+00

6.73

3.0E-03

13

3

9

1

1.15E+01

6.65

3.6E-03

13

3

8

2

1.07E+01

6.58

4.3E-03

14

2

12

0

2.99E+00

7.22

9.0E-04

14

3

10

1

3.76E+00

7.14

1.1E-03

14

3

9

2

3.52E+00

7.07

1.3E-03

15

2

13

0

9.79E-01

7.71

2.7E-04

15

3

11

1

1.23E+00

7.63

3.3E-04

15

3

10

2

1.15E+00

7.56

4.0E-04

16

2

14

0

3.21E-01

8.20

<1E-04

16

3

12

1

4.03E-01

8.13

<1E-04

16

3

11

2

3.77E-01

8.05

1.2E-04

17

2

15

0

1.05E-01

8.54

<1E-045

17

3

13

1

1.32E-01

8.62

<1E-04

17

3

12

2

1.23E-01

8.54

<1E-04