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EC number: 271-676-4 | CAS number: 68603-84-9
- 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: screening tests
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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
- Principles of method if other than guideline:
- BioWin v4.10. Biowin runs 7 models: Biowin1 = linear probability model (Howard et al. (1992)); Biowin2 = nonlinear probability model (Howard et al. (1992)); Biowin3 = expert survey ultimate biodegradation model (Boethling et al. (1994)); Biowin4 = expert survey primary biodegradation model (Boethling et al. (1994)); Biowin5 = MITI linear model (Tunkel et al. (2000)); Biowin6 = MITI nonlinear model (Tunkel et al. (2000)) and Biowin7 = anaerobic biodegradation model (Meylan et al. (2007)). Howard, P.H., Boethling, R.S., Stiteler, W.M., Meylan, W.M., Hueber, A.E., Beauman, J.A., Larosche, M.E. 1992. Predictive model for aerobic biodegradability developed from a file of evaluated biodegradation data. Environ. Toxicol. Chem. 11:593-603. Boethling, R.S., Howard, P.H., Meylan, W., Stiteler, W., Beaumann, J., Tirado, N. 1994. Group contribution method for predicting probability and rate of aerobic biodegradation. Environ. Sci. Technol. 28:459-65. Tunkel, J., Howard, P.H., Boethling, R.S., Stiteler,W., Loonen, H. 2000. Predicting Ready Biodegradability in the Japanese Ministry of International Trade and Industry Test. Environ. Toxicol. Chem. 19:2478-2485. Meylan, W., Boethling, R.S., Aronson, D., Howard, P., Tunkel, J. 2007. Chemical structure-based predictive model for methanogenic anaerobic biodegradation potential. Environ. Toxicol. Chem. 26:1785-1792
- Details on study design:
- not applicable
- Validity criteria fulfilled:
- yes
- Remarks:
- All the constituents are in the applicability domain of the data set
- Interpretation of results:
- readily biodegradable
- Conclusions:
- Based on the outcome of the QSAR models, it can be concluded that the substance can be regarded as readily biodegradable.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Well documented study according to OECD guidelines.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
- Deviations:
- yes
- Remarks:
- no toxicity test performed with inoculumn
- GLP compliance:
- no
- Remarks:
- The test was performed in accordance with the ISO/IEC 170125
- Specific details on test material used for the study:
- Standard industrial production
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, domestic, adapted
- Details on inoculum:
- The active sludge used as inoculum, was collected directly from oxidation tank of the waste water treatment plant of Novara (Acqua Novara VCO Spa). The sludge was collected the day of the start of the test, the pH was 7,01 and the concentration of total solids was about 10 g/l. In laboratory the sludge was diluted with deionised water until a final concentration of 1,04 g/l and kept in aeration for about 5 hours. At the end of the aeration period the diluted sludge was used directly as inoculum. A volume of 100ml of sludge (0,104g of total solids) is added to each reactor.
- Duration of test (contact time):
- 28 d
- Initial conc.:
- ca. 33 mg/L
- Based on:
- ThCO2
- Parameter followed for biodegradation estimation:
- CO2 evolution
- Details on study design:
- Apparatus
The apparatus used is the same described in OECD 301 B. The total volume of aqueous medium + inoculum was 3000ml in each reactor. The test is carried out at room temperature.
Test Set Up
A total of 6 reactors were used: 2 blanks, without test sample for the determination of the background respiration, 2 test samples with TMP-PA and 2 positive control with cellulose. The reactors were filled up to a total volume of 3000ml with deionised water with phosphate buffer and mineral salts, as described in OECD 301 B guideline, and 100 ml of the inoculum. - Reference substance:
- acetic acid, sodium salt
- Key result
- Parameter:
- % degradation (CO2 evolution)
- Value:
- ca. 79.52
- St. dev.:
- 2.19
- Sampling time:
- 28 d
- Remarks on result:
- other: Readily biodegradable
- Details on results:
- The biodegradation (% B) is calculated by dividing the total CO2 production (minus the blank production) per the theoretical CO2 (ThCO2), that is the maximum amount of CO2 that the sample would evolve if all the organic carbon content is oxidized to CO2.
% B = [(CO2) c -(CO2) b / ThCO2] 100
where :
(CO2) c mg of CO2 evolved from the test material reactor
(CO2) b mg of CO2 evolved from the blank reactor
ThCO2 mg of theoretical CO2 - Results with reference substance:
- At the end of the test, after 28 days, an absolute biodegradation of 73.81% was obtained with sodium acetate.
- Validity criteria fulfilled:
- yes
- Remarks:
- The difference among the replicates was less than 20%. The positive control reached the pass level. The total CO2 evolution in the inoculum blank at the end of the test was below 40 mg/l medium (35.0 (+/- 1.56) mg/l)
- Interpretation of results:
- readily biodegradable
- Conclusions:
- At the end of the test (after 28 days) the biodegradation of the Fatty Acids, C5-9 was 79.52 (± 2.19) and on the basis of the whole obtained results it can be declared “Readily Biodegradable”.
- Executive summary:
The determination of the biodegradation in an aqueous medium of Fatty acids, C5 -9 (lot number BH04001) was carried out according to test method OECD 301 B (modified sturm test), and had a duration of 28 days. The test was carried out at room temperature (23°C± 2), in parallel sodium acetate (CH3COONa, soluble) was tested as positive control. The used inoculum was active, in fact the positive control reached a biodegradation of about 74% at the end of the test. The biodegradation of the target substance and sodium acetate started immediately. The test exceeded the validity criteria reported in OECD 301 B. In accordance with the guideline, the target substance can be claimed as “Ready Biodegradable”: it reached a 60% biodegradation within the 28 days, especially it reached this level in the 10 days window starting from the 10% of biodegradation.
At the end of the test, after 28 days, Fatty Acids, C5 -9 reached an absolute biodegradation of 79,52%, with the sodium acetate at 73,81%.
At the end of the test (after 28 days) the biodegradation of the tested substance was ca. 80 and on the basis of the whole obtained results it can be declared “Readily Biodegradable”.
Referenceopen allclose all
SMILES : O=C(O)CCCCCCCC
CHEM : Nonanoic acid
MOL FOR: C9 H18 O2
MOL WT : 158.24
--------------------------- 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): Hours-Days
Biowin5 (MITI Linear Model Prediction) : Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable
Biowin7 (Anaerobic Model Prediction): Biodegrades Fast
Ready Biodegradability Prediction: YES
-
SMILES : O=C(O)CCCCCCC
CHEM : Octanoic acid
MOL FOR: C8 H16 O2
MOL WT : 144.22
--------------------------- 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): Hours-Days
Biowin5 (MITI Linear Model Prediction) : Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable
Biowin7 (Anaerobic Model Prediction): Biodegrades Fast
Ready Biodegradability Prediction: YES
SMILES : O=C(O)CCCCCC
CHEM : Heptanoic acid
MOL FOR: C7 H14 O2
MOL WT : 130.19
--------------------------- 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): Hours-Days
Biowin5 (MITI Linear Model Prediction) : Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable
Biowin7 (Anaerobic Model Prediction): Biodegrades Fast
Ready Biodegradability Prediction: YES
SMILES : O=C(O)CCCCC
CHEM : Hexanoic acid
MOL FOR: C6 H12 O2
MOL WT : 116.16
--------------------------- 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): Hours-Days
Biowin5 (MITI Linear Model Prediction) : Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable
Biowin7 (Anaerobic Model Prediction): Biodegrades Fast
Ready Biodegradability Prediction: YES
SMILES : O=C(O)CCCC
CHEM : Pentanoic acid
MOL FOR: C5 H10 O2
MOL WT : 102.13
--------------------------- 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): Hours-Days
Biowin5 (MITI Linear Model Prediction) : Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable
Biowin7 (Anaerobic Model Prediction): Biodegrades Fast
Ready Biodegradability Prediction: YES
SMILES : O=C(OC(C1)CCCCC)C1
CHEM : 2(3H)-Furanone, dihydro-5-pentyl-
MOL FOR: C9 H16 O2
MOL WT : 156.23
--------------------------- 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) : Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable
Biowin7 (Anaerobic Model Prediction): Biodegrades Fast
Ready Biodegradability Prediction: YES
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084
Frag | 1 | Ester [-C(=O)-O-C] | 0.1742 | 0.1742
MolWt| * | Molecular Weight Parameter | | -0.0744
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.9558
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437
Frag | 1 | Ester [-C(=O)-O-C] | 4.0795 | 4.0795
MolWt| * | Molecular Weight Parameter | | -2.2184
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9988
============+============================================+=========+=========
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 | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983
Frag | 1 | Ester [-C(=O)-O-C] | 0.1402 | 0.1402
MolWt| * | Molecular Weight Parameter | | -0.3452
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.2925
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691
Frag | 1 | Ester [-C(=O)-O-C] | 0.2290 | 0.2290
MolWt| * | Molecular Weight Parameter | | -0.2254
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.1204
============+============================================+=========+=========
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 | Ester [-C(=O)-O-C] | 0.3437 | 0.3437
Frag | 1 | Methyl [-CH3] | 0.0004 | 0.0004
Frag | 4 | -CH2- [linear] | 0.0494 | 0.1977
Frag | 2 | -CH2- [cyclic] | 0.0197 | 0.0395
Frag | 1 | -CH - [cyclic] | 0.0124 | 0.0124
MolWt| * | Molecular Weight Parameter | | -0.4648
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.8411
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Ester [-C(=O)-O-C] | 2.4462 | 2.4462
Frag | 1 | Methyl [-CH3] | 0.0194 | 0.0194
Frag | 4 | -CH2- [linear] | 0.4295 | 1.7180
Frag | 2 | -CH2- [cyclic] | 0.2365 | 0.4730
Frag | 1 | -CH - [cyclic] | -0.1295 | -0.1295
MolWt| * | Molecular Weight Parameter | | -4.5101
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9271
============+============================================+=========+=========
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 | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177
Frag | 1 | Ester [-C(=O)-O-C] | 0.1719 | 0.1719
Frag | 1 | Methyl [-CH3] | -0.0796 | -0.0796
Frag | 4 | -CH2- [linear] | 0.0260 | 0.1040
Frag | 2 | -CH2- [cyclic] | -0.1200 | -0.2400
Frag | 1 | -CH - [cyclic] | 0.0395 | 0.0395
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.5140
============+============================================+=========+=========
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.
CO2cumulative production (mg)
Time (days) |
T5/33 |
T5/34 |
T5/35 |
T5/36 |
T5/39 |
T5/40 |
|
Blank |
Blank |
Fatty Acids, C5 -9 |
Fatty Acids, C5 -9 |
CH3COONa |
CH3COONa |
0 |
0,00 |
0,00 |
0,00 |
0,00 |
0,00 |
0,00 |
2 |
11,88 |
11,88 |
50,16 |
38,28 |
47,52 |
46,20 |
3 |
21,12 |
22,44 |
84,48 |
80,52 |
79,20 |
77,88 |
6 |
34,32 |
38,28 |
139,92 |
138,60 |
117,48 |
114,84 |
8 |
43,56 |
47,52 |
175,56 |
175,56 |
141,24 |
139,92 |
10 |
52,80 |
56,76 |
200,64 |
196,68 |
162,36 |
161,04 |
13 |
64,68 |
68,64 |
223,08 |
217,80 |
182,16 |
186,12 |
16 |
79,20 |
81,84 |
246,84 |
238,92 |
199,32 |
208,56 |
20 |
89,76 |
93,72 |
271,92 |
257,40 |
216,48 |
229,68 |
28 |
101,64 |
108,24 |
297,00 |
282,48 |
237,60 |
253,44 |
Biodegradation values
Time (days) |
%Biod. Fatty Acids, C5 -9 |
%Biod. Fatty Acids, C5 -9 |
%Biod. CH3COONa |
%Biod. CH3COONa |
0 |
0,00 |
0,00 |
0,00 |
0,00 |
2 |
16,16 |
11,59 |
18,61 |
18,11 |
3 |
26,47 |
25,80 |
29,98 |
29,60 |
6 |
43,74 |
44,93 |
42,38 |
41,45 |
8 |
54,88 |
57,10 |
49,97 |
49,80 |
10 |
61,57 |
62,32 |
56,17 |
56,07 |
13 |
66,03 |
66,37 |
60,30 |
63,04 |
16 |
70,20 |
69,56 |
62,03 |
67,57 |
20 |
76,06 |
72,75 |
65,13 |
72,79 |
28 |
81,07 |
77,97 |
69,26 |
78,36 |
Biodegradation average values after 28 days of test
Test Item |
Biodegradation (%) |
Biodegradation (%) Relative to Sodium Acetate (positive control) |
Fatty Acids, C5 -9 |
79,52 (± 2,19) |
107,73 |
Sodium Acetate |
73,81 (± 6,43) |
100,00 |
Description of key information
Readily biodegradable
Key value for chemical safety assessment
- Biodegradation in water:
- readily biodegradable
- Type of water:
- freshwater
Additional information
The biodegradation was assessed in one experimental key study (Tosin, 2018). This is a well documented study that was carried out according to the OECD guideline 301B. At the end of the test (after 28 days) the biodegradation of the test substance was 79.52%. The QSAR supporting study suggest that the substance is readily biodegradable. Thus on the basis of the obtained result, it can be declared “Readily Biodegradable”.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.