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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
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: 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride
- IUPAC name: 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride
- Molecular formula: C18H21N6Cl
- Molecular weight: 356.8589 g/mole
- Smiles : Cc1cn[n+](n1/N=N/c2ccc(cc2)N(C)Cc3ccccc3)C.[Cl-]
- Inchl: 1S/C18H21N6.ClH/c1-15-13-19-23(3)24(15)21-20-17-9-11-18(12-10-17)22(2)14-16-7-5-4-6-8-16;/h4-13H,14H2,1-3H3;1H/q+1;/p-1/b21-20+;
- Substance type: Organic
- Physical state: Solid powder
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:
7.61
Remarks on result:
other: Other details not known
Compartment:
sediment
% Recovery:
8.08
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:
123.333 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:
123.333 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

7.61

1.44e+003

1000

Sediment

8.08

1.3e+004

0

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (percent)

Advection (percent)

Water

1.64e-021

342

710

11.4

23.7

Sediment

2.65e-021

40.3

15.1

1.34

0.503

Validity criteria fulfilled:
not specified
Conclusions:
Estimated half life of 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride (CAS: 29508-47-2) in water was 60 days (1440 h) and in sediment estimated to be (123.33) days (2960 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 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride (CAS No: 29508 -47 -2). If released in to the environment, 7.61% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride

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, whereas the half-life period of 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride in sediment is estimated to be 123.33 days ( 2960 hrs). Based on this half-life value, it indicates that 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride 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 compound5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride(CAS No: 29508 -47 -2). If released in to the environment,7.61% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride

in water is estimated to be 60 days (1440hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water, whereas the half-life period of5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloridein sediment is estimated to be 123.33 days (2960hrs). Based on this half-life value, it indicates that5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chlorideis persistent in sediment.

Key value for chemical safety assessment

Half-life in freshwater:
60 d
Half-life in freshwater sediment:
123.33 d

Additional information

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride(CAS No: 29508 -47 -2). If released in to the environment,7.61% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride

in water is estimated to be 60 days (1440hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water, whereas the half-life period of5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloridein sediment is estimated to be 123.33 days (2960hrs). Based on this half-life value, it indicates that5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chlorideis persistent in sediment.