Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate

Biodegradation in water and sediment: simulation tests

Link to relevant study record(s)

Reference

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: Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate
- IUPAC name: trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate
- Molecular formula: C34H21N6Na3O11S2
- Molecular weight: 822.673 g/mole
- Smiles : c12c(cc(c(c2S(=O)(=O)[O-])\N=N\c2ccc(cc2)C(=O)[O-])O)cc(NC(=O)Nc2cc3cc(S(=O)(=O)[O-])c(\N=N\c4ccccc4)c(c3cc2)O)cc1.[Na+].[Na+].[Na+]
- Inchl: 1S/C34H24N6O11S2.3Na/c41-27-16-19-14-24(11-13-26(19)32(53(49,50)51)29(27)39-38-22-8-6-18(7-9-22)33(43)44)36-34(45)35-23-10-12-25-20(15-23)17-28(52(46,47)48)30(31(25)42)40-37-21-4-2-1-3-5-21;;;/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-38+,40-37+;;;
- 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:

0.577

Remarks on result:

other: Other details not known

Compartment:

sediment

% Recovery:

47

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

	Mass Amount (percent)	Half-Life (hr)	Emissions (kg/hr)
Water	0.577	4320	1000
Sediment	47	38900	0

 

	Fugacity (atm)	Reaction (kg/hr)	Advection (kg/hr)	Reaction (percent)	Advection (percent)
Water	3.49e-050	41.7	260	1.39	8.67
Sediment	9.42e-050	377	423	12.6	14.1

Validity criteria fulfilled:

not specified

Conclusions:

Estimated half life of test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No: 6598-63-6) in water was 180 days (4320 hrs) and in sediment estimated to be 1620.833 days (38900 hrs).

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  Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No: 6598-63-6). If released in to the environment, 0.577 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate 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 waterand the exposure risk to aquatic animals is high whereas the half-life period of Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate in sediment is estimated to be 1620.833 days (38900 hrs). Based on this half-life value, it indicates that test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate is persistent in sediment.

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  Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No: 6598-63-6). If released in to the environment, 0.577 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate 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 waterand the exposure risk to aquatic animals is high whereas the half-life period of Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate in sediment is estimated to be 1620.833 days (38900 hrs). Based on this half-life value, it indicates that test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate 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  Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No: 6598-63-6). If released in to the environment, 0.577 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate 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 waterand the exposure risk to aquatic animals is high whereas the half-life period of Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate in sediment is estimated to be 1620.833 days (38900 hrs). Based on this half-life value, it indicates that test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate is persistent in sediment.