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EC number: 217-168-8 | CAS number: 1761-71-3
- 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:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Justification for type of information:
- GLP guideline study (OECD 301C) of the structural analogue DM-PACM (CAS 6864-37-5). PACM and DM-PACM are considered read-across analogues based on structural similarity and similar physico-chemical and toxicological properties. The common structural features of the two substances are: a common functional primary amine group; the amines are bound to a cyclic aliphatic organic substituent; there are no elements other than carbon, hydrogen and nitrogen; identical structures except for a methyl group on each cyclohexane, ortho to the amine on DM-PACM similar molecular weights, both under 500 daltons, qualifying as “low molecular weight” compounds. For a detailed read across justification see also the attached justification document.
- Reason / purpose for cross-reference:
- read-across source
- Parameter:
- % degradation (O2 consumption)
- Value:
- 0
- Sampling time:
- 28 d
- Parameter:
- % degradation (TOC removal)
- Value:
- 3
- Sampling time:
- 28 d
- Parameter:
- % degradation (test mat. analysis)
- Remarks:
- by HPLC
- Value:
- 0
- Sampling time:
- 28 d
- Results with reference substance:
- The degradation of the reference substance anline was 76% and 83% (based on BOD) after 7 and 14 days, respectively. Therefore, the test conditions in this test were confirmed to be valid.
- Validity criteria fulfilled:
- yes
- Interpretation of results:
- other: under test conditions no biodegradation observed.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2021
- 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
OASIS Catalogic v5.14.1.5
2. MODEL (incl. version number)
CATALOGIC 301C v11.16
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the biodegradability of a substance Screening information on the ready biodegradability is required for substances manufactured or imported in quantities of 1 t/y or more. Depending on the results, further information may be required for substances manufactured or imported in quantities of 100 t/y or more (simulation testing on ultimate degradation in surface water/soil/sediment). Column 2 of REACH Annex VII provides exemptions for conducting the study. It does not need to be conducted if the substance is inorganic. According to column 2 of REACH Annex IX, testing is not required if the substance is highly insoluble in water, or the substance is readily biodegradable.
- See attached QPRF for reliability assessment. - Principles of method if other than guideline:
- Estimation of ready biodegradation in water using CATALOGIC v5.14.1.5 BOD 28 days MITI (OECD 301C) v11.16
- GLP compliance:
- no
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: model calculation
- Duration of test (contact time):
- 28 d
- Key result
- Parameter:
- % degradation (O2 consumption)
- Value:
- 42
- Sampling time:
- 28 d
- Interpretation of results:
- not readily biodegradable
- Remarks:
- according to OECD criteria
- Endpoint:
- biodegradation in water: inherent biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- May 1986
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Comparable to guideline study with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 302 B (Inherent biodegradability: Zahn-Wellens/EMPA Test)
- Qualifier:
- according to guideline
- Guideline:
- other: ISO 8192B
- GLP compliance:
- no
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, industrial, non-adapted
- Details on inoculum:
- - Source of inoculum/activated sludge: Activated sludge, non adapted, from the industrial wastewater treatment plant of BASF, production site Ludwigshafen, Germany
- Concentration of sludge: 1000 mg/L dry weight - Duration of test (contact time):
- 28 d
- Initial conc.:
- 400 mg/L
- Based on:
- TOC
- Parameter followed for biodegradation estimation:
- TOC removal
- Details on study design:
- TEST CONDITIONS
- Test temperature: room temperature (20-25°C) on a magnetic stirrer, aerated with air (sparging)
- pH: measured (6.8-7.6)
TEST SYSTEM
- Culturing apparatus: 5 L-glass bottle
- Liquid volume: 3000 ml
556 mL stock solution, 390 mL synthetic sewage, 705 mL water, 788 mL activated sludge
- inoculum: 1000 mg/L dry weight
- Number of culture flasks/concentration: 1 flask
- Test performed in open system: no
SAMPLING
- Sampling frequency: samples were taken at regular intervals and the sample volume (approx. 50 ml) was always replaced with tap water. Thus,
the starting volume remained constant during the whole test (approx. 3000 ml), but the reference value to calculate the elimination degree had to be corrected after each sampling.
CONTROL AND BLANK SYSTEM
- Inoculum blank: no blank flask was tested in parallel but a statistically obtained mean value of 17 mg/L DOC was used to calculate the elimination
- reference substance: no reference substance was tested in parallel - Parameter:
- % degradation (DOC removal)
- Value:
- < 10
- Sampling time:
- 28 d
- Interpretation of results:
- not inherently biodegradable
- Conclusions:
- The test item showed no biodegradation under the present conditions of this inherent biodegradation study according to Zahn-Wellens .
- Executive summary:
The test item was exposed to activated sludge from a industrial waste water treatment plant at a concentration of 1000 mg/l for 28 days. The test item attained less than 10 % degradation after 28 days and therefore cannot be considered to be inherently biodegradable.
- Endpoint:
- biodegradation in water: screening tests
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Performed according to German Industrial Standards.
- Qualifier:
- according to guideline
- Guideline:
- other: BOD5: German Industrial Standard DIN 38409, T 51 COD: German Industrial Standard DIN 38409, T 43
- Principles of method if other than guideline:
- BOD5: German Industrial Standard DIN 38409, T 51
COD: German Industrial Standard DIN 38409, T 43 - GLP compliance:
- no
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Effluent from wastewater treatment plant, industrial
- Duration of test (contact time):
- 5 d
- Initial conc.:
- 731 mg/L
- Based on:
- TOC
- Parameter followed for biodegradation estimation:
- O2 consumption
- Details on study design:
- Test substance solved at 40°C and cooled down to ambient temperature
Stock solution:
1014 mg/l substance
731 mg/l TOC (730 mg/g substance)
2410 mg/l COD (2374 mg/g substance)
Dillution: 200, 300, 450 mL - Parameter:
- other: BOD5*100/COD
- Value:
- < 2
- Sampling time:
- 5 d
- Remarks on result:
- other: Sampling time not reported
- Details on results:
- Stock solution:
1014 mg/l substance
731 mg/l TOC (730 mg/g substance)
2410 mg/l COD (2374 mg/g substance)
BOD5: < 2mg/l (<2 mg/g substance)
BOD5/COD: 0,0008 - Key result
- Parameter:
- BOD5
- Value:
- < 2 mg O2/g test mat.
- Interpretation of results:
- under test conditions no biodegradation observed
- Conclusions:
- Under test conditions no biodegradation observed.
- Executive summary:
The test item was examined for its 5 day biological oxygen demand BOD5 and its chemical oxygen demand COD occording to german industrial standards
DIN 38409, T 51 and DIN 38409, T 43. The test item attained less than 2 mg/g BOD and less than 1 % degradation (BOD5/COD) and therefore cannot be considered biodegradable.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Principles of method if other than guideline:
- Calculation based on BIOWIN v4.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Oxygen conditions:
- other: not applicable
- Inoculum or test system:
- other: not applicable
- Parameter:
- not specified
- Remarks:
- Data not available from this type of model.
- Remarks on result:
- other: Data not available from this type of model.
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Validity criteria fulfilled:
- not applicable
- Interpretation of results:
- other: not readily biodegradable
- Conclusions:
- The test item was predicted to be not readily biodegradable using the calculation method BIOWIN (Version 4.10)
Referenceopen allclose all
Measured biochemical oxygen demand (BOD)
Vessel no. |
Sample |
BOD (mg) |
|||
day 7 |
day 14 |
day 21 |
day 28 |
||
1 |
sludge + aniline (reference) |
70.4 |
79.3 |
80.4 |
85.0 |
2 |
water + test substance |
0 |
0 |
0 |
0 |
3 |
sludge + test substance |
1.4 |
3.2 |
3.8 |
4.6 |
4 |
sludge + test substance |
1.3 |
3.2 |
3.9 |
4.6 |
5 |
sludge + test substance |
1.8 |
4.0 |
5.0 |
5.9 |
6 |
blank control |
1.9 |
4.4 |
6.3 |
10.4 |
BOD, DOC and HPLC measurement after 28 d
Sample |
water + test substance |
sludge + test substance |
|||
Vessel no. |
2 |
3 |
4 |
5 |
|
BOD1 |
mg |
0 |
0 |
0 |
0 |
DOC2 |
mg |
22.8 |
22.8 |
22.3 |
22.2 |
% |
100 |
100 |
98 |
94 |
|
HPLC3 |
mg |
28.6 |
28.5 |
29.4 |
28.4 |
% |
95 |
95 |
98 |
95 |
1: biochemical oxygen demand
2: dissolved organic carbon
3: remaining amount of test substance (measured by HPLC method)
pH values and visual control
Date of measurement |
Sample |
pH |
appearance |
Day 0 |
water + test substance |
10.6 |
test substance entirely dissolved |
sludge + test substance |
Vessel 3: 8.9 Vessel 4: 8.8 Vessel 5: 8.8 |
test substance entirely dissolved |
|
Day 28 |
water + test substance |
10.4 |
test substance largely undissolved |
sludge + test substance |
Vessel 3: 7.4 Vessel 4: 7.3 Vessel 5: 7.4 |
sludge partly undissolved |
Concomitant predictions :
Not ready degradable
Primary Half Life = 9.72 days
Ultimate Half Life = 1m 5d
Predicted value (model result): O2 -consumption (BOD) = 0.42 ± 0.0317
Predicted metabolites:
Table: QSAR prediction for CAS 1761 -71 -3 using CATALOGIC 301C v11.16 (OASIS CATALOGIC v5.14.1.5; metabolites with a quantity > 0.001 mol/mol parent after 28 d are highlighted by grey background and bold type; metabolite no: according to (Q)SAR model Catalogic v11.16)
# | Metabolite (no) |
Smiles | Quantity (mol/mol parent) |
LogKow | BOD prediction (% after 28 d) |
1 | 11 | NC1CCC(CC(O)(CC(O)=O)C(O)=O)CC1 | 0,2413 | -3 | 53 |
2 | 23 | C=C | 0,1722 | 1 | 10 |
3 | 14 | NC1CCC(O)(CC(O)=O)CC1 | 0,1639 | -3 | 55 |
4 | parent | NC1CCC(CC2CCC(N)CC2)CC1 | 0,1358 | 2 | 42 |
5 | 15 | NC1CCC(=O)CC1 | 0,1302 | -0,419 | 38 |
6 | 3 | NC1CCC(CC2CCC(=O)OCC2)CC1 | 0,09323 | 2 | 61 |
7 | 17 | O=C1CCC(=O)CCO1 | 0,02389 | 0,434 | 53 |
8 | 19 | OC(=O)CCC(O)=O | 0,01969 | -0,754 | 90 |
9 | 42 | NC1CCC(CCC(O)=O)CC1 | 0,002273 | -1 | 67 |
10 | 56 | NC1CCC(CC(CCC(N)CO)C(O)=O)CC1 | 0,001727 | -3 | 60 |
11 | 68 | NC1CCC(CC=O)CC1 | 0,001571 | 1 | 60 |
12 | 54 | NC1CCC(CC(=O)CC(O)=O)COC1=O | 0,001571 | -5 | 73 |
13 | 58 | NC(CCCCC1CCC(=O)CC1)CO | 0,001571 | 0,99 | 74 |
14 | 59 | NC1CCC(CCCCC(=O)CO)CC1 | 0,001571 | 2 | 76 |
15 | 16 | O=C1CCC(=O)CC1 | 0,001552 | -0,924 | 56 |
16 | 79 | NC(CCC(O)CC(=O)CC(O)=O)CC(O)=O | 0,001396 | -6 | 82 |
17 | 32 | NC1CCC(CC2CCC(N)C(=O)OC2)CC1 | 0,0008525 | 0,766 | 52 |
18 | 61 | NC1CCC(CC(O)CCC(N)CC(O)=O)CC1 | 0,0007579 | -3 | 47 |
19 | 67 | NC1CCC(CC(O)C(O)=O)CC1 | 0,0007417 | -3 | 51 |
20 | 53 | NC1CCC(CC(O)(CC(O)=O)C(O)=O)COC1=O | 0,0007417 | -6 | 59 |
21 | 80 | NC1CCC(CC2CCC(N)OC(=O)C2)CC1 | 0,000672 | 3 | 59 |
22 | 60 | NC1CCC(CC2CCC(N)CC(=O)O2)CC1 | 0,000672 | 0,766 | 51 |
23 | 55 | NC1CCC(CC2CCC(N)COC2=O)CC1 | 0,000672 | 0,766 | 53 |
24 | 78 | NC(CCC(O)CC(O)(CC(O)=O)C(O)=O)CC(O)=O | 0,0006594 | -5 | 63 |
25 | 57 | NC(CCCCC1CCC(N)CC1)CO | 0,0005148 | 1 | 58 |
26 | 33 | NC1CCC(CC2CCC(=O)C(=O)OC2)CC1 | 0,0002887 | 2 | 78 |
27 | 45 | NC1CCC(CC2CCC(=O)OCC2)COC1=O | 0,0002887 | -0,1892 | 68 |
28 | 70 | NC(CCC(O)CC1CCC(=O)OCC1)CC(O)=O | 0,0002567 | -3 | 67 |
29 | 41 | NC1CCC(CC(C(O)=O)C(O)=O)CC1 | 3,95E-05 | -3 | 71 |
30 | 49 | NC1CCC(CC(CC(O)=O)C=CC(O)=O)COC1=O | 0 | -4 | 69 |
31 | 62 | NC1CCC(CC(O)CCC(=O)CC(O)=O)CC1 | 0 | -3 | 68 |
32 | 34 | NC1CCC(CC(CCC(=O)C(O)=O)CO)CC1 | 0 | 0,399 | 78 |
33 | 38 | NC1CCC(CC(C=CC(O)=O)C(O)=O)CC1 | 0 | -2 | 77 |
34 | 9 | NC1CCC(CC(CC(O)=O)C(=O)CC(O)=O)CC1 | 0 | -3 | 62 |
35 | 66 | NC1CCC(CC(O)C(=O)CC(O)=O)CC1 | 0 | -3 | 60 |
36 | 2 | NC1CCC(CC2CCC(=O)CC2)CC1 | 0 | 3 | 62 |
37 | 4 | NC1CCC(CC(CCC(O)=O)CCO)CC1 | 0 | -0,98 | 65 |
38 | 81 | NC1CCC(CC(CCC(N)O)CC(O)=O)CC1 | 0 | -3 | 65 |
39 | 82 | NC1CCC(CC(CCC=O)CC(O)=O)CC1 | 0 | -1 | 65 |
40 | 69 | NC(CCC(O)CC1CCC(=O)CC1)CC(O)=O | 0 | -3 | 68 |
41 | 44 | NC1CCC(CC2CCC(=O)CC2)COC1=O | 0 | 0,2604 | 69 |
42 | 65 | NC1CCC(CC(O)C(O)CC(O)=O)CC1 | 0 | -3 | 60 |
43 | 64 | NC1CCC(CC(O)C=CC(O)=O)CC1 | 0 | -0,677 | 62 |
44 | 47 | NC1CCC(CC(CCC(O)=O)CC=O)COC1=O | 0 | -4 | 70 |
45 | 48 | NC1CCC(CC(CCC(O)=O)CC(O)=O)COC1=O | 0 | -4 | 69 |
46 | 37 | NC1CCC(CC(CCC(O)=O)C(O)=O)CC1 | 0 | -2 | 77 |
47 | 72 | NC(CCC(O)CC(CCC(O)=O)CC=O)CC(O)=O | 0 | -4 | 73 |
48 | 73 | NC(CCC(O)CC(CCC(O)=O)CC(O)=O)CC(O)=O | 0 | -4 | 72 |
49 | 50 | NC1CCC(CC(CC(O)=O)C(O)CC(O)=O)COC1=O | 0 | -5 | 68 |
50 | 39 | NC1CCC(CC(C(O)CC(O)=O)C(O)=O)CC1 | 0 | -3 | 76 |
51 | 8 | NC1CCC(CC(CC(O)=O)C(O)CC(O)=O)CC1 | 0 | -3 | 62 |
52 | 71 | NC(CCC(O)CC(CCC(O)=O)CCO)CC(O)=O | 0 | -4 | 73 |
53 | 10 | NC1CCC(CC(CC(O)=O)C(O)=O)CC1 | 0 | -2 | 55 |
54 | 63 | NC1CCC(CC(O)CCC(O)=O)CC1 | 0 | -2 | 62 |
55 | 28 | OC(=O)C=O | 0 | -1 | 100 |
56 | 52 | NC1CCC(CC(CC(O)=O)C(O)=O)COC1=O | 0 | -5 | 61 |
57 | 40 | NC1CCC(CC(C(=O)CC(O)=O)C(O)=O)CC1 | 0 | -4 | 76 |
58 | 26 | OCC=O | 0 | -2 | 100 |
59 | 27 | OCC(O)=O | 0 | -1 | 100 |
60 | 18 | C=CC(=O)CCC(O)=O | 0 | 0,1537 | 60 |
61 | 24 | C1CO1 | 0 | -0,0454 | 100 |
62 | 12 | NC1CCC(CC(=O)CC(O)=O)CC1 | 0 | -3 | 66 |
63 | 75 | NC(CCC(O)CC(CC(O)=O)C(O)CC(O)=O)CC(O)=O | 0 | -5 | 71 |
64 | 51 | NC1CCC(CC(CC(O)=O)C(=O)CC(O)=O)COC1=O | 0 | -6 | 68 |
65 | 74 | NC(CCC(O)CC(CC(O)=O)C=CC(O)=O)CC(O)=O | 0 | -4 | 72 |
66 | 29 | OC(=O)C(O)=O | 0 | -2 | 100 |
67 | 6 | NC1CCC(CC(CCC(O)=O)CC(O)=O)CC1 | 0 | -1 | 64 |
68 | 31 | CC(O)=O | 0 | 0,0868 | 100 |
69 | 35 | NC1CCC(CC(CCC(=O)C(O)=O)C=O)CC1 | 0 | 0,3744 | 78 |
70 | 46 | NC1CCC(CC(CCC(O)=O)CCO)COC1=O | 0 | -3 | 70 |
71 | 36 | NC1CCC(CC(CCC(=O)C(O)=O)C(O)=O)CC1 | 0 | -3 | 78 |
72 | 7 | NC1CCC(CC(CC(O)=O)C=CC(O)=O)CC1 | 0 | -2 | 64 |
73 | 76 | NC(CCC(O)CC(CC(O)=O)C(=O)CC(O)=O)CC(O)=O | 0 | -6 | 71 |
74 | 13 | NC1CCC(CC(O)=O)CC1 | 0 | -2 | 58 |
75 | 25 | OCCO | 0 | -1 | 100 |
76 | 5 | NC1CCC(CC(CCC(O)=O)CC=O)CC1 | 0 | -1 | 65 |
77 | 20 | CCC(O)=O | 0 | 0,578 | 100 |
78 | 77 | NC(CCC(O)CC(CC(O)=O)C(O)=O)CC(O)=O | 0 | -5 | 64 |
Metabolites with a quantity < 0.001 mol/mol parent after 28 d are not considered being relevant for the PBT/vPvB assessment and, therefore their PBT/vPvB status and BCF value were not assessed.
Conclusion:
Overall predicted metabolites: 77 metabolits
15 metabolites: quantity > 0.001; thereof: 9 RBD and 15 log Kow <3.
Metabolite No. 23 (BOD 10%) is identified as ethylene (CAS 74 -85-1). The results of the BioHCwin for ethylene indicate a half-life of 2.91 days and is therefore also considered as not P/vP.
All relevant predicted metabolites are neither PBT nor vP/vB
T: not assessed as no critical combination nRBD (~P/vP) plus log Kow >3 (~B/vB)
Kinetic of elimination, pH:
Time (days) |
Reference value |
Test substance (mg/L TOC) |
Test substance elimination(%) |
pH |
0 |
400 |
425 |
-6 |
7.5 |
3 h |
393 |
406 |
1 |
7.2 |
1 |
386 |
359 |
11 |
7.3 |
3 |
380 |
405 |
-2 |
7.6 |
7 |
373 |
345 |
12 |
7.4 |
12 |
367 |
351 |
9 |
7.5 |
19 |
361 |
344 |
9 |
7.5 |
23 |
355 |
357 |
4 |
6.8 |
28 |
349 |
363 |
1 |
6.9 |
Biowin1 (Linear Model Prediction): Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Weeks
Biowin4 (Primary Biodegradation Timeframe): Days-Weeks
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
BIOWIN 1:
TYPE |
NUM |
Biowin1 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
Aliphatic amine [-NH2 or -NH-] |
0.1538 |
0.3077 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.1001 |
Const |
* |
Equation Constant |
|
0.7475 |
RESULT |
Biowin1 (Linear Biodeg Probability) |
0.9551 |
BIOWIN 2:
TYPE |
NUM |
Biowin2 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
Aliphatic amine [-NH2 or -NH-] |
1.1099 |
2.2198 |
MolWt |
* |
Molecular Weight Parameter |
|
-2.9872 |
RESULT |
Biowin2 (Non-Linear Biodeg Probability) |
0.9039 |
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
Biowin 3:
TYPE |
NUM |
Biowin3 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
Aliphatic amine [-NH2 or -NH-] |
0.0244 |
0.0489 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.4649 |
Const |
* |
Equation Constant |
|
3.1992 |
RESULT |
Biowin3 (Survey Model - Ultimate Biodeg) |
2.7832 |
BIOWIN 4:
TYPE |
NUM |
Biowin4 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
Aliphatic amine [-NH2 or -NH-] |
0.0433 |
0.0866 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.3035 |
Const |
* |
Equation Constant |
|
3.8477 |
RESULT |
Biowin4 (Survey Model - Primary Biodeg) |
3.6308 |
Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks
(Primary & Ultimate) 2.00 -> months 1.00 -> longer
BIOWIN 5:
TYPE |
NUM |
Biowin5 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
Aliphatic amine [-NH2 or -NH-] |
0.0333 |
0.0666 |
Frag |
1 |
-CH2- [linear] |
0.0494 |
0.0494 |
Frag |
8 |
-CH2- [cyclic] |
0.0197 |
0.1578 |
Frag |
4 |
-CH - [cyclic] |
0.0124 |
0.0498 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.6258 |
Const |
* |
Equation Constant |
|
0.7121 |
RESULT |
Biowin5 (MITI Linear Biodeg Probability) |
0.4099 |
BIOWIN 6:
TYPE |
NUM |
Biowin6 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
Aliphatic amine [-NH2 or -NH-] |
-0.2845 |
-0.5691 |
Frag |
1 |
-CH2- [linear] |
0.4295 |
0.4295 |
Frag |
8 |
-CH2- [cyclic] |
0.2365 |
1.8922 |
Frag |
4 |
-CH - [cyclic] |
-0.1295 |
-0.5178 |
MolWt |
* |
Molecular Weight Parameter |
|
-6.0730 |
RESULT |
Biowin6 (MITI Non-Linear Biodeg Probability) |
0.0901 |
A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable
A Probability Less Than 0.5 indicates --> NOT Readily Degradable
BIOWIN 7:
TYPE |
NUM |
Biowin7 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
Aliphatic amine [-NH2 or -NH-] |
0.1773 |
0.3546 |
Frag |
1 |
-CH2- [linear] |
0.0260 |
0.0260 |
Frag |
8 |
-CH2- [cyclic] |
-0.1200 |
-0.9601 |
Frag |
4 |
-CH - [cyclic] |
0.0395 |
0.1578 |
Const |
* |
Equation Constant |
|
0.8361 |
RESULT |
Biowin7 (Anaerobic Linear Biodeg Prob) |
0.4143 |
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
Description of key information
The substance was calculated to be moderately biodegradable (42% not readily biodegradable).
In an OECD 302 study with industrial sludge the substance was neither readily nor inherently biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- not biodegradable
Additional information
PACM (4,4'-methylenebis(cyclohexylamine)) was shown to be poorly degraded in water. The substance is not readily biodegradable. The conclusion is based on the following data:
- CATALOGIC v5.14.1 OECD 301C v.11.16 : 42% ± 3,17%, not readily biodegradable.
- BASF AG (1986). OECD 302B (inherent biodegradability), industrial activated sludge: < 10% after 28 d, poorly eliminated from water
- NITE (2001): 0% after 28 days Read Across to DM-PACM (CAS 6864-37-5)
- BIOWIN v4.10 (EPI Suite v4.10; 2011): overall conclusion on six modules: not readily biodegradable
- BASF AG (1986). Report no. 01/114/86 BOD5/COD determination, industrial wastewater BOD: <2mg/L (2 mg/g substance)
Metabolites:
CATALOGIC 301C v11.16 (OASIS Catalogic v5.14.1.5) predicted for the parent compound 77 metabolites, identifying 15 metabolites as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥ 0.1% (for details see ‘Attached background material’ of the respective Endpoint Study Record).
Nine of the relevant metabolites were calculated to be readily biodegradable (≥ 60% after 28 days, based on BOD). The other relevant metabolites were estimated to be not readily biodegradable (10 to 55% after 28 days, based on BOD). In conclusion, six of the predicted metabolites present in a concentration of ≥ 0.1% (equivalent to >=0.001 mol/mol parent) are estimated to be not readily biodegradable.
Table: QSAR prediction for CAS 1761-71-3 using CATALOGIC 301C v11.16 (OASIS CATALOGIC v5.14.1.5; metabolites with a quantity > 0.001 mol/mol parent after 28 d are highlighted by grey background and bold type; metabolite no: according to (Q)SAR model Catalogic v11.16)
# | Metabolite | Smiles | Quantity | LogKow | BOD prediction |
1 | 11 | NC1CCC(CC(O)(CC(O)=O)C(O)=O)CC1 | 0,2413 | -3 | 53 |
2 | 23 | C=C | 0,1722 | 1 | 10 |
3 | 14 | NC1CCC(O)(CC(O)=O)CC1 | 0,1639 | -3 | 55 |
4 | parent | NC1CCC(CC2CCC(N)CC2)CC1 | 0,1358 | 2 | 42 |
5 | 15 | NC1CCC(=O)CC1 | 0,1302 | -0,419 | 38 |
6 | 3 | NC1CCC(CC2CCC(=O)OCC2)CC1 | 0,09323 | 2 | 61 |
7 | 17 | O=C1CCC(=O)CCO1 | 0,02389 | 0,434 | 53 |
8 | 19 | OC(=O)CCC(O)=O | 0,01969 | -0,754 | 90 |
9 | 42 | NC1CCC(CCC(O)=O)CC1 | 0,002273 | -1 | 67 |
10 | 56 | NC1CCC(CC(CCC(N)CO)C(O)=O)CC1 | 0,001727 | -3 | 60 |
11 | 68 | NC1CCC(CC=O)CC1 | 0,001571 | 1 | 60 |
12 | 54 | NC1CCC(CC(=O)CC(O)=O)COC1=O | 0,001571 | -5 | 73 |
13 | 58 | NC(CCCCC1CCC(=O)CC1)CO | 0,001571 | 0,99 | 74 |
14 | 59 | NC1CCC(CCCCC(=O)CO)CC1 | 0,001571 | 2 | 76 |
15 | 16 | O=C1CCC(=O)CC1 | 0,001552 | -0,924 | 56 |
16 | 79 | NC(CCC(O)CC(=O)CC(O)=O)CC(O)=O | 0,001396 | -6 | 82 |
17 | 32 | NC1CCC(CC2CCC(N)C(=O)OC2)CC1 | 0,0008525 | 0,766 | 52 |
18 | 61 | NC1CCC(CC(O)CCC(N)CC(O)=O)CC1 | 0,0007579 | -3 | 47 |
19 | 67 | NC1CCC(CC(O)C(O)=O)CC1 | 0,0007417 | -3 | 51 |
20 | 53 | NC1CCC(CC(O)(CC(O)=O)C(O)=O)COC1=O | 0,0007417 | -6 | 59 |
21 | 80 | NC1CCC(CC2CCC(N)OC(=O)C2)CC1 | 0,000672 | 3 | 59 |
22 | 60 | NC1CCC(CC2CCC(N)CC(=O)O2)CC1 | 0,000672 | 0,766 | 51 |
23 | 55 | NC1CCC(CC2CCC(N)COC2=O)CC1 | 0,000672 | 0,766 | 53 |
24 | 78 | NC(CCC(O)CC(O)(CC(O)=O)C(O)=O)CC(O)=O | 0,0006594 | -5 | 63 |
25 | 57 | NC(CCCCC1CCC(N)CC1)CO | 0,0005148 | 1 | 58 |
26 | 33 | NC1CCC(CC2CCC(=O)C(=O)OC2)CC1 | 0,0002887 | 2 | 78 |
27 | 45 | NC1CCC(CC2CCC(=O)OCC2)COC1=O | 0,0002887 | -0,1892 | 68 |
28 | 70 | NC(CCC(O)CC1CCC(=O)OCC1)CC(O)=O | 0,0002567 | -3 | 67 |
29 | 41 | NC1CCC(CC(C(O)=O)C(O)=O)CC1 | 3,95E-05 | -3 | 71 |
30 | 49 | NC1CCC(CC(CC(O)=O)C=CC(O)=O)COC1=O | 0 | -4 | 69 |
31 | 62 | NC1CCC(CC(O)CCC(=O)CC(O)=O)CC1 | 0 | -3 | 68 |
32 | 34 | NC1CCC(CC(CCC(=O)C(O)=O)CO)CC1 | 0 | 0,399 | 78 |
33 | 38 | NC1CCC(CC(C=CC(O)=O)C(O)=O)CC1 | 0 | -2 | 77 |
34 | 9 | NC1CCC(CC(CC(O)=O)C(=O)CC(O)=O)CC1 | 0 | -3 | 62 |
35 | 66 | NC1CCC(CC(O)C(=O)CC(O)=O)CC1 | 0 | -3 | 60 |
36 | 2 | NC1CCC(CC2CCC(=O)CC2)CC1 | 0 | 3 | 62 |
37 | 4 | NC1CCC(CC(CCC(O)=O)CCO)CC1 | 0 | -0,98 | 65 |
38 | 81 | NC1CCC(CC(CCC(N)O)CC(O)=O)CC1 | 0 | -3 | 65 |
39 | 82 | NC1CCC(CC(CCC=O)CC(O)=O)CC1 | 0 | -1 | 65 |
40 | 69 | NC(CCC(O)CC1CCC(=O)CC1)CC(O)=O | 0 | -3 | 68 |
41 | 44 | NC1CCC(CC2CCC(=O)CC2)COC1=O | 0 | 0,2604 | 69 |
42 | 65 | NC1CCC(CC(O)C(O)CC(O)=O)CC1 | 0 | -3 | 60 |
43 | 64 | NC1CCC(CC(O)C=CC(O)=O)CC1 | 0 | -0,677 | 62 |
44 | 47 | NC1CCC(CC(CCC(O)=O)CC=O)COC1=O | 0 | -4 | 70 |
45 | 48 | NC1CCC(CC(CCC(O)=O)CC(O)=O)COC1=O | 0 | -4 | 69 |
46 | 37 | NC1CCC(CC(CCC(O)=O)C(O)=O)CC1 | 0 | -2 | 77 |
47 | 72 | NC(CCC(O)CC(CCC(O)=O)CC=O)CC(O)=O | 0 | -4 | 73 |
48 | 73 | NC(CCC(O)CC(CCC(O)=O)CC(O)=O)CC(O)=O | 0 | -4 | 72 |
49 | 50 | NC1CCC(CC(CC(O)=O)C(O)CC(O)=O)COC1=O | 0 | -5 | 68 |
50 | 39 | NC1CCC(CC(C(O)CC(O)=O)C(O)=O)CC1 | 0 | -3 | 76 |
51 | 8 | NC1CCC(CC(CC(O)=O)C(O)CC(O)=O)CC1 | 0 | -3 | 62 |
52 | 71 | NC(CCC(O)CC(CCC(O)=O)CCO)CC(O)=O | 0 | -4 | 73 |
53 | 10 | NC1CCC(CC(CC(O)=O)C(O)=O)CC1 | 0 | -2 | 55 |
54 | 63 | NC1CCC(CC(O)CCC(O)=O)CC1 | 0 | -2 | 62 |
55 | 28 | OC(=O)C=O | 0 | -1 | 100 |
56 | 52 | NC1CCC(CC(CC(O)=O)C(O)=O)COC1=O | 0 | -5 | 61 |
57 | 40 | NC1CCC(CC(C(=O)CC(O)=O)C(O)=O)CC1 | 0 | -4 | 76 |
58 | 26 | OCC=O | 0 | -2 | 100 |
59 | 27 | OCC(O)=O | 0 | -1 | 100 |
60 | 18 | C=CC(=O)CCC(O)=O | 0 | 0,1537 | 60 |
61 | 24 | C1CO1 | 0 | -0,0454 | 100 |
62 | 12 | NC1CCC(CC(=O)CC(O)=O)CC1 | 0 | -3 | 66 |
63 | 75 | NC(CCC(O)CC(CC(O)=O)C(O)CC(O)=O)CC(O)=O | 0 | -5 | 71 |
64 | 51 | NC1CCC(CC(CC(O)=O)C(=O)CC(O)=O)COC1=O | 0 | -6 | 68 |
65 | 74 | NC(CCC(O)CC(CC(O)=O)C=CC(O)=O)CC(O)=O | 0 | -4 | 72 |
66 | 29 | OC(=O)C(O)=O | 0 | -2 | 100 |
67 | 6 | NC1CCC(CC(CCC(O)=O)CC(O)=O)CC1 | 0 | -1 | 64 |
68 | 31 | CC(O)=O | 0 | 0,0868 | 100 |
69 | 35 | NC1CCC(CC(CCC(=O)C(O)=O)C=O)CC1 | 0 | 0,3744 | 78 |
70 | 46 | NC1CCC(CC(CCC(O)=O)CCO)COC1=O | 0 | -3 | 70 |
71 | 36 | NC1CCC(CC(CCC(=O)C(O)=O)C(O)=O)CC1 | 0 | -3 | 78 |
72 | 7 | NC1CCC(CC(CC(O)=O)C=CC(O)=O)CC1 | 0 | -2 | 64 |
73 | 76 | NC(CCC(O)CC(CC(O)=O)C(=O)CC(O)=O)CC(O)=O | 0 | -6 | 71 |
74 | 13 | NC1CCC(CC(O)=O)CC1 | 0 | -2 | 58 |
75 | 25 | OCCO | 0 | -1 | 100 |
76 | 5 | NC1CCC(CC(CCC(O)=O)CC=O)CC1 | 0 | -1 | 65 |
77 | 20 | CCC(O)=O | 0 | 0,578 | 100 |
78 | 77 | NC(CCC(O)CC(CC(O)=O)C(O)=O)CC(O)=O | 0 | -5 | 64 |
Metabolites with a quantity < 0.001 mol/mol parent after 28 d are not considered being relevant for the PBT/vPvB assessment and, therefore their PBT/vPvB status and BCF value were not assessed.
Conclusion: It can be concluded that the substance is moderately biodegraded but not sufficiently in terms of criteria for inherent or readily biodegradation.
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