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EC number: 211-340-6 | CAS number: 638-49-3
Biodegradation in water and sediment: simulation tests
Administrative data
Link to relevant study record(s)
- 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: Pentyl formate
- Molecular formula: C6H12O2
- Molecular weight (if other than submission substance): 276.337 g/mol
- Smiles notation: C(COC=O)CCC
- InChl: 1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3
- 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:
- 40.6
- Remarks on result:
- other: Other details not known
- Compartment:
- sediment
- % Recovery:
- 0.103
- Remarks on result:
- other: Other details not known
- Key result
- % Degr.:
- 50
- Parameter:
- other: Half-life in water
- Sampling time:
- 8.66 d
- Remarks on result:
- other: Other details not known
- Key result
- % Degr.:
- 50
- Parameter:
- other: Half-life in sediment
- Sampling time:
- 77.916 d
- Remarks on result:
- other: Other details not known
- Key result
- Compartment:
- water
- DT50:
- 8.66 d
- Type:
- other: estimated data
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Key result
- Compartment:
- sediment
- DT50:
- 77.916 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
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Estimated half life of test chemical Pentyl formate in water was 8.66 days (208 h) and in sediment estimated to be 77.916 days (1870 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 Pentyl formate (CAS No. 638 -49 -3). If released in to the environment, 40.6% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Pentyl formate in water is estimated to be 8.66 days (208 hrs). The half-life (8.66 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of Pentyl formate in sediment is estimated to be 77.916 days (1870 hrs). Based on this half-life value, it indicates that Pentyl formate is not persistent in sediment.
Reference
Mass Amount (percent) |
Half-Life (hr) |
Emissions (kg/hr) |
|
Water |
40.6 |
208 |
1000 |
Sediment |
0.103 |
1.87e+003 |
0 |
Fugacity (atm) |
Reaction (kg/hr) |
Advection (kg/hr) |
Reaction (percent) |
Advection (percent) |
|
Water |
5.66e-009 |
567 |
170 |
18.9 |
5.67 |
Sediment |
4.71e-009 |
0.16 |
0.00866 |
0.00534 |
0.000289 |
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 Pentyl formate (CAS No. 638 -49 -3). If released in to the environment, 40.6% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Pentyl formate in water is estimated to be 8.66 days (208 hrs). The half-life (8.66 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of Pentyl formate in sediment is estimated to be 77.916 days (1870 hrs). Based on this half-life value, it indicates that Pentyl formate is not persistent in sediment.
Key value for chemical safety assessment
- Half-life in freshwater:
- 8.66 d
- at the temperature of:
- 25 °C
- Half-life in freshwater sediment:
- 77.916 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 Pentyl formate (CAS No. 638 -49 -3). If released in to the environment, 40.6% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Pentyl formate in water is estimated to be 8.66 days (208 hrs). The half-life (8.66 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of Pentyl formate in sediment is estimated to be 77.916 days (1870 hrs). Based on this half-life value, it indicates that Pentyl formate is not persistent in sediment.
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