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EC number: 246-680-4 | CAS number: 25155-30-0
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Endpoint summary
Administrative data
Description of key information
Additional information
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.
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