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Environmental fate & pathways

Biodegradation in water and sediment: simulation tests

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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
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
Specific details on test material used for the study:
- Name of test material (IUPAC name): aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate
- Molecular formula: C20H11AlN2O10S3
- Molecular weight: 562.491 g/mol
- Smiles notation: S(c1c2c(c(\N=N\c3c4c(cccc4)c(S(=O)(=O)[O-])cc3)c(cc2)O)cc(S(=O)(=O)[O-])c1)(=O)(=O)[O-].[Al+3]
- InChl: 1S/C20H14N2O10S3.Al/c23-17-7-5-14-15(9-11(33(24,25)26)10-19(14)35(30,31)32)20(17)22-21-16-6-8-18(34(27,28)29)13-4-2-1-3-12(13)16;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);/q;+3/p-3/b22-21+;
- 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:
3.36
Remarks on result:
other: Other details not known
Compartment:
sediment
% Recovery:
40.1
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

Mass Amount

(percent)

Half-Life (hr)

Emissions (kg/hr)

Water

3.36

1.44e+003

1000

Sediment

40.1

1.3e+004

0

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (percent)

Advection (percent)

Water

1.85e-033

225

467

7.49

15.6

Sediment

3.08e-033

297

111

9.92

3.71

Validity criteria fulfilled:
not specified
Conclusions:
Estimated half life of test chemical aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate 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 aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate (CAS No. 15876 -47 -8). If released in to the environment, 3.36% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphtha lene-1,3 -disulfonate 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 aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate in sediment is estimated to be 541.66 days (13000 hrs). Based on this half-life value, it indicates that aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydra zin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate 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 aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate (CAS No. 15876 -47 -8). If released in to the environment, 3.36% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphtha lene-1,3 -disulfonate 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 aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate in sediment is estimated to be 541.66 days (13000 hrs). Based on this half-life value, it indicates that aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydra zin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate 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 aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate (CAS No. 15876 -47 -8). If released in to the environment, 3.36% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphtha lene-1,3 -disulfonate 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 aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate in sediment is estimated to be 541.66 days (13000 hrs). Based on this half-life value, it indicates that aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydra zin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate is persistent in sediment.