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EC number: 604-638-6 | CAS number: 148520-82-5
- 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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI Suite BIOWIN
2. MODEL (incl. version number)
v4.10
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Where applicable, the following conditions were entered into the methods.
Molecular formula: C30 H54 O3 S1
SMILES Notation: CCCCCCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+]
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The biodegradation potential was estimated by using quantitative structure-activity relationship (QSAR) methods.
Full details can be find in the software package BIOWIN v4.10, US Environmental Protection Agency. Office of Chemical Safety and Pollution Prevention, 1200 Pennsylvania Ave, N.W. Washington DC, 20460-0001, USA. The model applies the following methodology to generate predictions:
5. APPLICABILITY DOMAIN
The fragments presents in the molecule are within the applicability domain of the model.
6. ADEQUACY OF THE RESULT
Substance falls within the boundaries of the model. - Guideline:
- other:
- Version / remarks:
- Reach Guidance on QSAR - R.6
- Deviations:
- no
- Principles of method if other than guideline:
- - Software tool(s) used including version:
EPISuite BIOWIN
- Model(s) used: Version 4.10 - Key result
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Validity criteria fulfilled:
- not applicable
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The ready biodegradation property of the substance was investigated using QSAR approach with Biowin v4.10 plug-in from EPISUITE v4.1 from US EPA.
The Biowin 3 result is "days_weeks" and the Biowin 5 probability is less than 0.5; therefore the prediction is not readily biodegradable. In addition, Biowin 6 also predicted to be not readily biodegradable, corresponding to a degradation in the OECD 301C test. In conclusion, it's expected that the substance is not readily biodegradable.
Reference
SMILES : CCCCCCC(CCCC)c1ccc(C(CCCC)CCCCCC)cc1S(=O)(=O)O
CHEM : HABS 2
MOL FOR: C28 H50 O3 S1
MOL WT : 466.77
--------------------------- BIOWIN v4.10 Results ----------------------------
Biowin1 (Linear Model Prediction) : Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks
Biowin4 (Primary Biodegradation Timeframe): Days
Biowin5 (MITI Linear Model Prediction) : Does Not Biodegrade Fast
Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 4 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.4337
Frag | 1 | Sulfonic acid / salt -> aromatic attach | -0.2238 | -0.2238
Frag | 2 | Alkyl substituent on aromatic ring | 0.0547 | 0.1093
MolWt| * | Molecular Weight Parameter | | -0.2222
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.8446
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 4 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 7.3748
Frag | 1 | Sulfonic acid / salt -> aromatic attach | -1.0283 | -1.0283
Frag | 2 | Alkyl substituent on aromatic ring | 0.5771 | 1.1542
MolWt| * | Molecular Weight Parameter | | -6.6281
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9798
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 4 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 1.1934
Frag | 1 | Sulfonic acid / salt -> aromatic attach | 0.1422 | 0.1422
Frag | 2 | Alkyl substituent on aromatic ring | -0.0749 | -0.1497
MolWt| * | Molecular Weight Parameter | | -1.0315
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.3535
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 4 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 1.0763
Frag | 1 | Sulfonic acid / salt -> aromatic attach | 0.0216 | 0.0216
Frag | 2 | Alkyl substituent on aromatic ring | -0.0685 | -0.1371
MolWt| * | Molecular Weight Parameter | | -0.6734
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.1351
============+============================================+=========+=========
Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks
(Primary & Ultimate) 2.00 -> months 1.00 -> longer
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Sulfonic acid / salt -> aromatic attach | 0.0221 | 0.0221
Frag | 2 | Aromatic-CH | -0.0098 | -0.0195
Frag | 3 | Aromatic-H | 0.0082 | 0.0247
Frag | 4 | Methyl [-CH3] | 0.0004 | 0.0016
Frag | 16 | -CH2- [linear] | 0.0494 | 0.7907
MolWt| * | Molecular Weight Parameter | | -1.3886
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.1431
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Sulfonic acid / salt -> aromatic attach | 0.6780 | 0.6780
Frag | 2 | Aromatic-CH | 0.2624 | 0.5248
Frag | 3 | Aromatic-H | 0.1201 | 0.3604
Frag | 4 | Methyl [-CH3] | 0.0194 | 0.0777
Frag | 16 | -CH2- [linear] | 0.4295 | 6.8719
MolWt| * | Molecular Weight Parameter | |-13.4750
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0804
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable
A Probability Less Than 0.5 indicates --> NOT Readily Degradable
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 4 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -1.2709
Frag | 1 | Sulfonic acid / salt -> aromatic attach | -0.3768 | -0.3768
Frag | 2 | Alkyl substituent on aromatic ring | -0.1145 | -0.2289
Frag | 2 | Aromatic-CH | 0.0331 | 0.0662
Frag | 3 | Aromatic-H | -0.0954 | -0.2863
Frag | 4 | Methyl [-CH3] | -0.0796 | -0.3183
Frag | 16 | -CH2- [linear] | 0.0260 | 0.4158
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -1.1631
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
Ready Biodegradability Prediction: (YES or NO)
----------------------------------------------
Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey
model) result is "weeks" or faster (i.e. "days", "days to weeks", or
"weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then
the prediction is YES (readily biodegradable). If this condition is not
satisfied, the prediction is NO (not readily biodegradable). This method
is based on application of Bayesian analysis to ready biodegradation data
(see Help). Biowin5 and 6 also predict ready biodegradability, but for
degradation in the OECD301C test only; using data from the Chemicals
Evaluation and Research Institute Japan (CERIJ) database.
Description of key information
The Biowin 3 result is "days-weeks" and the Biowin 5 probability is less than 0.5; therefore the prediction is not readily biodegradable. In addition, Biowin 6 also predicted to be not readily biodegradable, corresponding to a degradation in the OECD 301C test. In conclusion, it's expected that the substance is not readily biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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