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EC number: 221-409-2 | CAS number: 3087-16-9
Biodegradation in water and sediment: simulation tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: sediment simulation testing
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Fugacity Model by EPI Suite estimation database
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt
- Molecular formula (if other than submission substance): C27H26N2O7S2.Na
- Molecular weight (if other than submission substance): 576.623 g/mol
- Smiles notation (if other than submission substance): 1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);/q;+1/p-1
-InChI: c12c(\C(c3ccc(N(C)C)cc3)=C3/C=C\C(=[N+](/C)C)C=C3)c(O)c(S(=O)(=O)[O-])cc1cc(S(=O)(=O)[O-])cc2.[Na+]
- Substance type: Organic - Oxygen conditions:
- other: estimation
- Inoculum or test system:
- not specified
- Parameter followed for biodegradation estimation:
- test mat. analysis
- Compartment:
- water
- % Recovery:
- 1.43
- Remarks on result:
- other: Other details not known
- Compartment:
- sediment
- % Recovery:
- 68.7
- Remarks on result:
- other: Other details not known
- Key result
- % Degr.:
- 50
- Parameter:
- other: Half-life in water
- Sampling time:
- 60 d
- Remarks on result:
- other: Other details not known
- Key result
- % Degr.:
- 50
- Parameter:
- other: Half-life in sediment
- Sampling time:
- 541.66 d
- Remarks on result:
- other: Other details not known
- Key result
- Compartment:
- water
- DT50:
- 60 d
- Type:
- other: estimated data
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Key result
- Compartment:
- sediment
- DT50:
- 541.66 d
- Type:
- other: estimated data
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Transformation products:
- not specified
- Evaporation of parent compound:
- not specified
- Volatile metabolites:
- not specified
- Residues:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Estimated half life of test chemical Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt in water was 60 days (1440 h) and in sediment estimated to be 541.66 days (13000 h).
- Executive summary:
Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt (CAS No. 3087 -16 -9). If released in to the environment, 1.43% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt in sediment is estimated to be 541.66 days (13000 hrs). Based on this half-life value, it indicates that Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt is persistent in sediment.
Reference
Mass Amount (percent) |
Half-Life (hr) |
Emissions (kg/hr) |
|
Water |
1.43 |
1.44e+003 |
1000 |
Sediment |
68.7 |
1.3e+004 |
0 |
Fugacity (atm) |
Reaction (kg/hr) |
Advection (kg/hr) |
Reaction (percent) |
Advection (percent) |
|
Water |
7.52e-039 |
96.1 |
200 |
3.2 |
6.66 |
Sediment |
1.26e-038 |
513 |
192 |
17.1 |
6.4 |
Description of key information
Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt (CAS No. 3087 -16 -9). If released in to the environment, 1.43% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt in sediment is estimated to be 541.66 days (13000 hrs). Based on this half-life value, it indicates that Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt is persistent in sediment.
Key value for chemical safety assessment
- Half-life in freshwater:
- 60 d
- at the temperature of:
- 25 °C
- Half-life in freshwater sediment:
- 541.66 d
- at the temperature of:
- 25 °C
Additional information
Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt (CAS No. 3087 -16 -9). If released in to the environment, 1.43% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt in sediment is estimated to be 541.66 days (13000 hrs). Based on this half-life value, it indicates that Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt is persistent in sediment.
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