Calcium dodecylbenzenesulphonate

Endpoint summary

Additional information

Physical and chemical properties

 

Calcium dodecylbenzenesulphonate /Benzenesulfonic acid, dodecyl-, calcium salt/ Dodecylbenzenesulfonic acid, calcium salt

 

 
1.Appearance

Calcium dodecylbenzenesulphonate is a white to light yellow granular solid organic substance with Solvent odor at 20°C and 1013 hPa.

 

2.Melting point

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 349.84 deg C (Weighted Value) was established.

 

3.Boiling point

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Boiling Point of 843.05 deg C (estimated) was established.

 

4.Specific gravity

1.04

 

5.Vapour pressure

 

A QSAR method predicts the vapour pressure of this substance to be 5.57E-019at 25C.

Vapor pressure was calculated using the Lyman method, and found to be 3E-13

 

6.Water solubility

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 0.8527 mg/l) ( 0.1 -100 mg/l) in water.Remarks: Anionic surfactant – alkyl benzene sulfonates; effective alkyl chain length = C12

Water solubility of 100 mg/l for sodium dodecylbenzenesulfonate was determinated.

 

 

7.Partition co-efficient

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 4.77 for this substance.

Remarks: Anionic surfactant – alkyl benzene sulfonates; effective alkyl chain length = C12

Partition co-efficient (logKow) of 1.96 for sodium dodecylbenzenesulfonate (experimental ) .

 

 

8.Hydrolysis as a function of pH

  The hydrolysis of the substance was less than 10% over the 5 days.Based on these results, dodecylbenzenesulfonic acid was hydrolytically stable (half life > 1 year) specified by the OECD Guidelines. Dodecylbenzene sulfonic acids (CAS# 27176-87-0 , EC Number; 248-289-4) ) is a very close analogue of Calcium dodecylbenzenesulfonate (CAS No 26264-06-2, EC Number;247-557-8) ) and the dissociated acid it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.

 

  9.Adsorption/desorption

The log of the adsorption coefficient(KOC) of Calcium dodecylbenzenesulphonate was estimated to be log KOC = 3.8864 which is equal to a KOC value of 7699 using the KOCWIN v2.00 QSARmethod.

10.Dissociation constant

A dissociation constant value of 0.7 was obtained using an accepted calculation method. The result is considered to be reliable. Dodecylbenzene sulfonic acids (CAS# 27176-87-0 , EC Number; 248-289-4) ) is a very close analogue of Calcium dodecylbenzenesulfonate (CAS No 26264-06-2, EC Number;247-557-8) ) and the dissociated acid it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.

 

 

11.Flammability

From the compositional description and the structural formula given, it can be concluded that this substance CAS 26264-06-2, (EINECS) 247-557-8 is not pyrophoric (will not ignite or emit flammable gases on contact with air, damp air, or water) nor does it exhibit the property of flammability (will not easily burn when ignited or contribute to the combustion of other materials). There are no functional groups or other structural alerts present that would support any concern that this substance should be classified as dangerous according to the criteria for evaluating flammability, which is furthermore confirmed by long term handling experience.

12.  Flash point

 Flash point of Dodecylbenzenesulphonic acid is 149°C (300°F) at atmospheric pressure. Dodecylbenzene sulfonic acids (CAS# 27176-87-0 , EC Number; 248-289-4) ) is a very close analogue of Calcium dodecylbenzenesulfonate (CAS No 26264-06-2, EC Number;247-557-8) ) and the dissociated acid it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.

  

13.Explosiveness

 

From the compositional description and the structural formula given, it can be concluded that this substance CAS 26264-06-2, (EINECS) 247-557-8 does not exhibit explosive properties (will not detonate or deflagrate, under conditions of excessive heating with or without confinement, impact, or friction to produce heat and or gas). There are no functional groups or other structural alerts associated with explosive properties or tendencies that would indicate that this substance will manifest explosive properties. Similarly, the calculated Oxygen Balance is less than -200 suggesting that testing need not be conducted and that a negative result can be predicted. Thus, this substance should not be classified as dangerous according to the criteria for explosivity, which is furthermore confirmed by long term handling experience.

14.Stability In Organic Solvent

From the compositional description and the structural formula given, it can be concluded that this substance CAS 26264-06-2, (EINECS) 247-557-8 is stable in organic solvents. There are no functional groups or other structural alerts present that would indicate that this substance should be reactive or give rise to any instability under routine storage conditions or testing conditions in general. This reality is furthermore confirmed by long term handling experience in addition to observations made during subsequent downstream formulating and blending operations where this substance is also observed to be very stable.

It should be noted that this substance is not completely soluble in some very polar low molecular weight organic solvents (egs. alcohols, esters, ketones, and ethers). However, this is not the result of substance instability, and no reactions between these solvents and the functional groups present in this substance would be expected.

 

15.Viscosity

960 mPa · s . Dodecylbenzene sulfonic acids (CAS# 27176-87-0 , EC Number; 248-289-4) ) is a very close analogue of Calcium dodecylbenzenesulfonate (CAS No 26264-06-2, EC Number;247-557-8) ) and the dissociated acid it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.

    

16.Decomposition products

Decomposes on heating. This produces toxic and irritating fumes (sulfur oxides). Reacts with acids and acid fumes. This produces toxic and irritating fumes (sulfur oxides). 

 

17.Autoignition temperature

From the compositional description, the structural formula given, it can be concluded that it is not necessary to evaluate the ignition temperature of this substance by either the Self- or Auto-Ignition testing criteria indicated in the TGD.

There are no functional groups or other structural alerts present that indicate that this substance would spontaneously ignite in air when exposed to a hot surface and thus should not be classified as dangerous with respect to this endpoint.

This empirical evaluation is furthermore confirmed by long term handling experience. The study is therefore considered scientifically unjustified.

Therefore testing for Auto flammabilitydoes not need to be performed.

 

18.Reactivity

Reacts with acids and acid fumes. This produces toxic and irritating fumes (sulfur oxides). 

  

 

19.Oxidizing properties

 From the compositional description and the structural formula given, it can be concluded that this substance CAS 26264-06-2, (EINECS) 247-557-8 does not exhibit oxidizing properties (will not cause or contribute to the combustion of other materials by virtue of its own inherent oxidation or reduction potential). There are no functional groups or other structural alerts present that would indicate that this substance would promote oxidation and thus should not be classified as dangerous according to the criteria for evaluating oxidizing properties. Furthermore, this is confirmed by long term handling experience.

 Table    Summary of physico-chemical properties

 

Property	Value	References
Physical state	Solid	HSDB, 2002
Substance type	Organic	HSDB, 2002
Color	white to light yellow	HSDB, 2002
Molecular Weight	691.05 g/mol	HSDB, 2002
Melting point	349.84 °C (calculated)	EPA, 2011
Boiling point	843.05°C (calculated)	EPA, 2011
Vapour pressure	5.57E-019 Pa at 25C.	EPA, 2011
Water solubility	100 mg/L at 25°C (experimental) 0.8527 mg/l (calculated)	Smith, D.L.,1997  EPA, 2011
Dissociation constant (pKa)	0.7 (calculated forDodecylbenzene sulfonic acid)	ACD, 2009
Partition coefficient n-octanol/water (log value)	log Kow= 4.77 (calculated) log Kow=1.96 (experimental)	EPA, 2011  Hand and Williams, 1987
Half-life in air	0.33 days =3.957 hours	EPA, 2011
Henry Law Constant	1.093E-010 atm-m3/mole (1.108E-005 Pa m3/mole	EPA, 2011

 

 Dodecylbenzene sulfonic acids (CAS# 27176-87-0 , EC Number; 248-289-4) ) is a very close analogue of Calcium dodecylbenzenesulfonate (CAS No 26264-06-2, EC Number;247-557-8) ) and the dissociated acid it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.

 

Sodium dodecylbenzenesulfonate (CAS# 25155-30-0 , EC Number; 246-680-4 ) is a very close analogue of Calcium dodecylbenzenesulfonate (CAS No 26264-06-2, EC Number; 247-557-8) ) and read-across is valid.