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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
Reference:
Composition 1
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Fugacity Model by EPI Suite estimation database
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt
- IUPAC name: 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium
- Molecular formula: C16H18N4O10S3.x-Na
- Molecular weight: 566.4984 g/mole
- Smiles:S(=O)(=O)(c1cc(c(cc1N)NC(=O)C)/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1)[O-].[Na+].[Na+]
- Inchl: 1S/C16H18N4O10S3.2Na/c1-10(21)18-14-8-13(17)16(32(24,25)26)9-15(14)20-19-11-2-4-12(5-3-11)31(22,23)7-6-30-33(27,28)29;;/h2-5,8-9H,6-7,17H2,1H3,(H,18,21)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+;;
- Substance type: Organic
- Physical state: solid powder
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:
36.09
Remarks on result:
other: Other details not known
Compartment:
sediment
% Recovery:
0.097
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
Half-life:
180 d
Type:
other: estimated data
Temp.:
25 °C
Remarks on result:
other: Other details not known
Key result
Compartment:
sediment
Half-life:
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

36.9

4320

1000

Sediment

0.0974

38900

0

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (percent)

Advection (percent)

Water

1.94e-036

371

2.31e+003

12.4

77.1

Sediment

1.94e-036

0.109

0.122

10.00363

0.00407

Validity criteria fulfilled:
not specified
Conclusions:
Estimated half life of test chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium 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 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS No. 94158-82-4). If released in to the environment, 36.9 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be180 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 high whereas the half-life period of test chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium in sediment is estimated to be 1620.833 days (38900 hrs). However, as the percentage release of test chemical is less than 1 % (i.e.,reported as 0.0974)indicates that the test chemical is not persistent in sediments.

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 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS No. 94158-82-4). If released in to the environment, 36.9 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be180 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 high whereas the half-life period of test chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium in sediment is estimated to be 1620.833 days (38900 hrs). However, as the percentage release of test chemical is less than 1 % (i.e.,reported as 0.0974) indicates that the test chemical is not persistent in sediments

Key value for chemical safety assessment

Half-life in water:
180 d
at the temperature of:
25 °C
Half-life in 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 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS No. 94158-82-4). If released in to the environment, 36.9 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be180 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 high whereas the half-life period of test chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodiumin sediment is estimated to be 1620.833 days (38900 hrs). However, as the percentage release of test chemical is less than 1 % (i.e.,reported as 0.0974) indicates that the test chemical is not persistent in sediments.