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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 : [1R-(1α, 2α, 5β, 8β)]-4, 4, 8-trimethyltricyclo [6.3.1.02, 5] dodecan-1-yl acetate, (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate
- Molecular formula : C17H28O2
- Molecular weight : 264.4062 g/mol
- Smiles notation : CC(=O)O[C@@]12CCC[C@@](C)(CC[C@@H] 3[C@@H]1CC3(C)C)C2
- InChl : 1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1
- Substance type: Organic
- Physical state: Liquid
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:
10.7
Remarks on result:
other: Other details not known
Compartment:
sediment
% Recovery:
5.91
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

10.7

1.44e+003

1000

Sediment

5.91

1.3e+004

0

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (percent)

Advection (percent)

Water

4.67e-010

255

530

8.51

17.7

Sediment

7.37e-010

15.7

5.88

0.524

0.196

Validity criteria fulfilled:
not specified
Conclusions:
Estimated half life of test chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate 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, 2018) prediction model was run to predict the half-life in water and sediment for the test compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). If released in to the environment, 10.7% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate 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 (1R-(1alpha, 2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate in sediment is estimated to be 541.66 days (13000 hrs). However, as the percentage release of test chemical into the sediment is less than 6% (i.e, reported as 5.91%), indicates that (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate is not persistent in sediment.

 

Description of key information

Estimation Programs Interface (EPI Suite, 2018) prediction model was run to predict the half-life in water and sediment for the test compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). If released in to the environment, 10.7% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate 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 (1R-(1alpha, 2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate in sediment is estimated to be 541.66 days (13000 hrs). However, as the percentage release of test chemical into the sediment is less than 6% (i.e, reported as 5.91%), indicates that (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate is not 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, 2018) prediction model was run to predict the half-life in water and sediment for the test compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). If released in to the environment, 10.7% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate 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 (1R-(1alpha, 2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate in sediment is estimated to be 541.66 days (13000 hrs). However, as the percentage release of test chemical into the sediment is less than 6% (i.e, reported as 5.91%), indicates that (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate is not persistent in sediment.