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Physical and chemical properties

 

Sodium dodecylbenzenesulfonate /Benzenesulfonic acid, dodecyl-, sodium salt/ Dodecylbenzenesulfonic acid, sodium salt

 


1.Appearance

Sodium dodecylbenzenesulfonate is a solid organic substance (light yellow) with characteristic odor at 20°C and 1013 hPa.

 

2.Melting point

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 287.63 deg C (Weighted Value) was established.

 

3.Boiling point

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Boiling Point of 660.62 deg C (estimated) was established.

 

4.Specific gravity

1.0

 

5.Vapour pressure

A QSAR method predicts the vapour pressure of this substance to be 3.05E-013 Pa at 25C. Vapor pressure was calculated using the Lyman method, and found to be 3E-13

6.Water solubility

800 mg/l

100 mg/l

134.1 mg/l

 

The substance is moderately soluble (800 mg/l) in water. Water solubility of 800 mg/l for sodium dodecylbenzenesulfonate 

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be moderately soluble ( 134.1 mg/l) ( 100 -1000 mg/l) in water.

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

 

7.Partition co-efficient

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

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3 for this substance.

 

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 acid (CAS# 27176-87-0, EC Number; 248-289-4)) is a very closeanalogue of Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4)) andthe 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) ofSodium dodecylbenzenesulfonate was estimated to be log KOC = 2.0092 which is equal to a KOC value of 102.1 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 acid (CAS# 27176-87-0 ,EC Number;248-289-4)) is a very close analogue of Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4)) andthe dissociated acidit 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 Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4) 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 acid (CAS# 27176-87-0 ,EC Number;248-289-4)) is a very close analogue of Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4)) 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 the substance Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4) 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 the substance Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4) 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 acid (CAS# 27176-87-0 ,EC Number;248-289-4)) is a very close analogue of Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4)) andthe dissociated acidit 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.Composition of commercial product

 

Sodium dodecylbenzenesulfonate is one of the linear alkylbenzene sulfonate (LAS). The alkyl carbon chain typically has 10 to 14 carbon atoms and the linearity of the alkyl chains ranges from 87 to 98%. Weighted average carbon number of Sodium dodecylbenzenesulfonate is 11.7.

While commercial LAS consists of more than 20 individual components, the ratio of the various homologs and isomers, representing different alkyl chain lengths and aromatic ring positions along the linear alkyl chain, is relatively constant in currently produced products, with the weighted average carbon number of the alkyl chain based on production volume per region between 11.7-11.8. Sodium dodecylbenzenesulfonate is regarded with 12C-LAS.

 

20.Oxidizing properties

 

From the compositional description and the structural formula given, it can be concluded that this substance CAS 25155-30-0, (EINECS) 246-680-4 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

Light yellow

HSDB, 2002

Molecular Weight

348.48 g/mol

HSDB, 2002

Melting point

287.63 °C (calculated)

EPA, 2011

 

Boiling point

660.62°C (calculated)

EPA, 2011

 

Vapour pressure

 3.05E-013 Pa at 25C.

EPA, 2011

Water solubility

100 mg/L at 25°C (experimental)

134.1 mg/l (calculated)

800 mg/L at 25°C (experimental)

 

Smith, D.L.,1997

 EPA, 2011

Geyer et al., 1981

 

Dissociation constant (pKa)

0.7 (calculated for Dodecylbenzene sulfonic acid)

ACD, 2009

Partition coefficient n-octanol/water (log value)

log Kow= 3 (calculated)

log Kow=1.96 (experimental)

EPA, 2011

 Hand and Williams, 1987

Half-life in air

0.66 days = 7.914 hours

EPA, 2011

Henry Law Constant

6.29E-008 atm-m3/mole (6.38E-003 Pa m3/mole

EPA, 2011

 

 

Dodecylbenzene sulfonic acid (CAS# 27176-87-0 , EC Number; 248-289-4)) is a very closeanalogue of Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4)) andthe dissociated acid it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.