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Discussion of physicochemical properties of whole substance

The substance is a complex mixture of hydrocarbons with carbon numbers in the range C12 to C15. It is a liquid, with a pour point of <0°C and a boiling range of 229-248°C at 101.8 kPa. The measured relative density of the substance is 0.763 at 20±0.5°C and measured kinematic viscosity values are 2.2 mm²/s at 25ºC and 1.7 mm²/s at 40ºC.

The substance has measured vapour pressure values of 4 Pa at 20°C, 6.7 Pa at 25ºC and 58 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 ≥5.91 to ≤7.2 at 35°C and pH 7.7. It is not considered to be surface active.

The substance is not classified as a flammable liquid according to Regulation (EC) No. 1272/2008 on the basis of measured flash point of 86±2°C and a measured boiling range of 229 - 248°C at 101.8 kPa. In addition, Hydrocarbons, C12-C15, n-alkanes, isoalkanes, <2% aromatics does not sustain burning >15 seconds. It has a measured auto-ignition temperature of 200 ± 5°C at 97.1 – 100.8 kPa. Based on its structure and safe handling in use it is not considered to exhibit explosive or oxidising properties or be flammable in contact with air or moisture.

Physicochemical properties of constituents

For the purposes of the Chemical Safety Assessment, this substance has been assessed using the PETRORISK model and is attached to section 3.2.

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 constituents of the substance have predicted log Kow values in the range 5.11 to 9.18 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 have predicted water solubility values of <1E-04 to 1.5E-01 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 constituents of the substance have predicted vapour pressure values of 3.4E-02 Pa to 330 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, C12-C15, 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)

10

2

8

0

2.61E+02

5.25

1.0E-01

11

2

9

0

8.53E+01

5.74

3.2E-02

12

2

10

0

2.79E+01

6.23

9.7E-03

13

2

11

0

9.14E+00

6.73

3.0E-03

14

2

12

0

2.99E+00

7.22

9.0E-04

15

2

13

0

9.79E-01

7.71

2.7E-04

16

2

14

0

3.21E-01

8.20

8.2E-05

17

2

15

0

1.05E-01

8.69

2.4E-05

18

2

16

0

3.44E-02

9.18

7.3E-06

10

3

6

1

3.27E+02

5.18

1.2E-01

11

3

7

1

1.07E+02

5.67

3.8E-02

12

3

8

1

3.51E+01

6.16

1.2E-02

13

3

9

1

1.15E+01

6.65

3.6E-03

14

3

10

1

3.76E+00

7.14

1.1E-03

15

3

11

1

1.23E+00

7.63

3.3E-04

16

3

12

1

4.03E-01

8.13

9.9E-05

17

3

13

1

1.32E-01

8.62

2.9E-05

18

3

14

1

4.32E-02

9.11

8.8E-06

10

3

5

2

3.06E+02

5.11

1.5E-01

11

3

6

2

1.00E+02

5.60

4.6E-02

12

3

7

2

3.28E+01

6.09

1.4E-02

13

3

8

2

1.07E+01

6.58

4.3E-03

14

3

9

2

3.52E+00

7.07

1.3E-03

15

3

10

2

1.15E+00

7.56

4.0E-04

16

3

11

2

3.77E-01

8.05

1.2E-04

17

3

12

2

1.23E-01

8.54

3.6E-05

18

3

13

2

4.04E-02

9.03

1.1E-05