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EC number: 275-279-7 | CAS number: 71230-67-6
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: Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate
- Molecular formula: C40H44N12O10S2.2K
- Molecular weight: 993.174 g/mol
- Smiles notation: [K+].[K+].C(=C\c1c(cc(cc1)Nc1nc(nc(n1)N(CCO)CCO)Nc1ccccc1)S(=O)(=O)[O-])\c1c(cc(cc1)Nc1nc(nc(n1)N(CCO)CCO)Nc1ccccc1)S(=O)(=O)[O-]
- InChl: 1S/C40H44N12O10S2.2K/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2/b12-11+;;
- Substance type: Organic
- Physical state: Solid - Radiolabelling:
- not specified
- Oxygen conditions:
- other: estimation
- Inoculum or test system:
- not specified
- Parameter followed for biodegradation estimation:
- test mat. analysis
- Details on study design:
- Level III Fugacity model
EPI Suite contains a Level III fugacity model. In general, fugacity models predict the partitioning of an organic compound in an evaluative environment. A Level III model assumes steady-state but not equilibrium conditions. The Level III model in EPI Suite predicts partitioning between air, soil, sediment and water using a combination of default parameters and various input parameters that may be user defined or estimated by other programs within EPI Suite.
The model environment consists of 4 main compartments: air, water sediment and soil. There are also sub-compartments such as an aerosol phase, suspended solids, and biota phase, within specific main compartments. A fixed temperature of 25ᵒC is assumed. Mass transport between the compartments via volatilization, diffusion, deposition and runoff are modeled. level III models is a steady state, non-equilibrium model. Steady state conditions mean that the change in concentration of a chemical in each compartment (i) with respect to time eventually approaches zero. The model does not assume that a common equilibrium (fugacity) exists between the phases, so if a chemical is emitted into one compartment it can partition to the other compartments. Loss of chemical occurs through two processes: reaction and advection. Reaction is the biotic or abiotic degradation of the chemical that is calculated using the user specified or model calculated half-lives of the chemical in each of the 4 main compartments. Advection processes are considered for the air, water and sediment compartments. Advection is the removal of chemical from a compartment through losses other than degradation (reaction). The rate of advection in a given compartment is determined by a flow rate (m3/hour), calculated by dividing the volume of the compartment by an advection time. - Compartment:
- water
- % Recovery:
- 0.684
- Remarks on result:
- other: Other details not known
- Compartment:
- sediment
- % Recovery:
- 59.1
- Remarks on result:
- other: Other details not known
- Key result
- % Degr.:
- 50
- Parameter:
- other: Half-life in water
- Sampling time:
- 180 d
- Remarks on result:
- other: Other details not known
- Key result
- % Degr.:
- 50
- Parameter:
- other: Half-life in sediment
- Sampling time:
- 1 620.833 d
- Remarks on result:
- other: Other details not known
- Key result
- Compartment:
- water
- DT50:
- 180 d
- Type:
- other: estimated data
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Key result
- Compartment:
- sediment
- DT50:
- 1 620.833 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 Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate in water was 180 days (4320 h) and in sediment estimated to be 1620.833 days (38900 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 Dipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate (CAS No. 71230 -67 -6). If released in to the environment, 0.684% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate in water is estimated to be 180 days (4320 hrs). The half-life (180 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 Dipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate in sediment is estimated to be 1620.833 days (38900 hrs). Based on this half-life value, it indicates that Dipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate is persistent in sediment.
Reference
Mass Amount (percent) |
Half-Life (hr) |
Emissions (kg/hr) |
|
Water |
0.684 |
4.32e+003 |
1000 |
Sediment |
59.1 |
3.89e+004 |
0 |
Fugacity (atm) |
Reaction (kg/hr) |
Advection (kg/hr) |
Reaction (percent) |
Advection (percent) |
|
Water |
2.39e-024 |
36.6 |
228 |
1.22 |
7.6 |
Sediment |
6.46e-024 |
351 |
394 |
11.7 |
13.1 |
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 Dipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate (CAS No. 71230 -67 -6). If released in to the environment, 0.684% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate in water is estimated to be 180 days (4320 hrs). The half-life (180 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 Dipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate in sediment is estimated to be 1620.833 days (38900 hrs). Based on this half-life value, it indicates thatDipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate is persistent in sediment.
Key value for chemical safety assessment
- Half-life in freshwater:
- 180 d
- at the temperature of:
- 25 °C
- Half-life in freshwater sediment:
- 1 620.833 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 Dipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate (CAS No. 71230 -67 -6). If released in to the environment, 0.684% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate in water is estimated to be 180 days (4320 hrs). The half-life (180 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 Dipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate in sediment is estimated to be 1620.833 days (38900 hrs). Based on this half-life value, it indicates thatDipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate is persistent in sediment.
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