Registration Dossier

Environmental fate & pathways

Biodegradation in water and sediment: simulation tests

Currently viewing:

Administrative data

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:
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:
- IUPAC name: 3-methylbutyl benzoate
- Molecular formula: C12H16O2
- Molecular weight: 192.256 g/mol
- Smiles notation: c1(C(OCCC(C)C)=O)ccccc1
- InChl: 1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
- 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
Compartment:
water
% Recovery:
21.7
Remarks on result:
other: Other details not known
Compartment:
sediment
% Recovery:
0.511
Remarks on result:
other: Other details not known
Key result
% Degr.:
50
Parameter:
other: Half-life in water
Sampling time:
15 d
Remarks on result:
other: Other details not known
Key result
% Degr.:
50
Parameter:
other: Half-life in sediment
Sampling time:
135 d
Remarks on result:
other: Other details not known
Key result
Compartment:
water
DT50:
15 d
Type:
other: estimated data
Temp.:
25 °C
Remarks on result:
other: Other details not known
Key result
Compartment:
sediment
DT50:
135 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

21.7

360

1000

Sediment

0.511

3.24e+003

0

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (percent)

Advection (percent)

Water

6.24e-010

558

290

18.6

9.66

Sediment

4.62e-010

1.46

0.137

0.0488

0.00456

Validity criteria fulfilled:
not specified
Conclusions:
Estimated half life of test chemical 3-methylbutyl benzoate in water was 15 days (360 h) and in sediment estimated to be 135 days (3240 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  3-methylbutyl benzoate (CAS No. 94 -46 -2). If released in to the environment, 21.7% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 3-methylbutyl benzoate in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the 3-methylbutyl benzoate is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of 3-methylbutyl benzoate in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.511%), indicates that 3-methylbutyl benzoate is not 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  3-methylbutyl benzoate (CAS No. 94 -46 -2). If released in to the environment, 21.7% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 3-methylbutyl benzoate in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the 3-methylbutyl benzoate is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of 3-methylbutyl benzoate in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.511%), indicates that 3-methylbutyl benzoate is not persistent in sediment.

Key value for chemical safety assessment

Half-life in freshwater:
15 d
at the temperature of:
25 °C
Half-life in freshwater sediment:
135 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  3-methylbutyl benzoate (CAS No. 94 -46 -2). If released in to the environment, 21.7% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 3-methylbutyl benzoate in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the 3-methylbutyl benzoate is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of 3-methylbutyl benzoate in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.511%), indicates that 3-methylbutyl benzoate is not persistent in sediment.