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Physical & Chemical properties

Water solubility

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Description of key information

Conclusions regarding the water solubility of Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid (EC # 270-470-1) (Hatcol 1106) are based on read across from analogue substances of a known category (notified under Directive 67/548/EEC (NONS) in 2003/2004 via the UK Competent Authority). The substance shall be considered as insoluble in water (< 0.1 mg/L).

Key value for chemical safety assessment

Water solubility:
0.1 mg/L
at the temperature of:
25 °C

Additional information

The water solubility of the members of the category is expected to be low, based on the structural features of the substances (long carbon chains). This assumption was confirmed by the experiments performed with the majority of the substances used to build the category. The water solubility of all substances tested was between < 77.5 and < 200 microgram/litre (µg/L). As these values often describe the limit of quantification of the analytical method used to support the analysis of samples from the water solubility test, the actual water solubility of the substances may in fact be much lower. Also, the substances resemble complex mixtures of esters, most likely with varying ability to dissolve in water. Therefore, the measured data represent an indication for the water solubility of the most soluble component of the dipentaerythritol esters (thereby assuming that this component also shows the highest response in the analytical method used), the identity of which is not possible to determine. 

 

Based on the above considerations in combination with the structural features of the substance of interest, i.e. Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid, it can be concluded that it is safe to apply read-across for this particular property of the substance. Therefore, the water solubility of substance EC# 270-470-1 is < 0.1 mg/L, thus the substance should be considered insoluble in water.

 

In order to give an indication of the possible water solubility of substance EC# 270-470-1, this property was calculated for the components in Hatcol 1106 which are present for more than 10 % (w/w) based on GC-FID analysis, i.e. three hexa-esters of dipentaerythrithol with MW of 801, 843 and 871.

Calculations were performed using EPI Suite 4.0: The stated values for water solubility (calc) were estimated with WATERNT Program (v1.01).

 

EC #

451-070-8

451-120-9

230-743-8

453-470-8

452-270-8

453-480-2

444-000-2

270-470-1

CAS #

70693-33-3

156559-00-1

7299-99-2

70851-05-7

-

70851-04-6

70693-38-8

68441-66-7

Avg MW

525

537

640

783

883

1012

1023

833

Water Solubility [mg/L]

<0.2*

<0.2*

read-across: < 0.1

<0.1

<0.1

<0.14

<0.0775

read-across: < 0.1

Water Solubility [mg/L] (calc)

Tri-ester: 2.87 E-04

Tetra-ester: 5.84 E-07

-

6.4 E-07

7.87 E-07

-

1.10 E-06

-

see separate table

* = value based on limit of quantification, i.e. limit of water solubility

 

Calculated water solubility for Hatcol 1106 components > 10% (w/w)

 

Hexa-ester 5xC4, 1xC7

Hexa-ester 4xC4, 2xC7

Hexa-ester 4x C4, 1x C7, 1x C9

Calculated MW

801

843

871

Estimated water solubility [mg/L]

8.01 E-07

8.43 E-07

8.71 E-07