Amines, C12-14-tert-alkyl, C14-18 and C18-unsatd.-alkyl phosphates

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically accepted calculation method.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

EPIWIN/LEVEL3NT.EXE

Media:

other: air-water-soil-sediment

Test material

Test material information

Constituent 1

Reference substance name:

Reaction Products of alcohols, C14-18, C18 unsat., esterified with phosphorus pentoxide and salted with amines, C12-14,-tert-alkyl

EC Number:

939-591-3

Cas Number:

1471315-74-8

Molecular formula:

Not available

IUPAC Name:

Reaction Products of alcohols, C14-18, C18 unsat., esterified with phosphorus pentoxide and salted with amines, C12-14,-tert-alkyl

Test material form:

other: Not applicable.

Details on test material:

- Name: Reaction Products of alcohols, C14-18, C18 unsat., esterified with phosphorus pentoxide and salted with amines, C12-14,-tert-alkyl
- CAS No.: Not available
- Molar mass: First representative: 533.82 / Second representative: 784.29
- Molecular formula: First representative: C30H64NO4P / Second representative: C48H98NO4P
- Smiles code:
First representative: CCCCCCCCC=CCCCCCCCCOP(O)(O)=OCC(N(H)(H)(H))CC(CC(CC(C)C)C)C
Second representative: CCCCCCCCC=CCCCCCCCCOP(OCCCCCCCCC=CCCCCCCCC)(O)=OCC(N(H)(H)(H))CC(CC(CC(C)C)C)C

Study design

Test substance input data:

SMILES code of the two representative structures for the UVCB substance.

Environmental properties:

Emission default values are used for estimation:
Air, water and soil: 1000 kg/h
Sediment: 0 kg/h

Results and discussion

Percent distribution in media

Other distribution results:

Representative structure 1
Mass amounts: Air: 0.01 %, water: 2.02 %, soil: 29.1 %, sediment: 68.9 %
Half-lives: Air: 0.98 h, water: 900 h, soil: 1800 h, sediment: 8100 h
Persistence Time: 3080 h

Representative structure 2
Mass amounts: Air: 0.02 %, water: 13.8 %, soil: 86.2 %, sediment: 1.3E+4 %
Half-lives: Air: 0.53 h, water: 1440 h, soil: 2880 h, sediment: 13000 h
Persistence Time: 1640 h

Any other information on results incl. tables

Table 2. Fugacity modelling (Level III fugacity model) for the first representative structure of “Reaction Products of alcohols, C14-18, C18 unsat., esterified with phosphorus pentoxide and salted with amines, C12-14,-tert-alkyl”, at 25 °C.

Parameter	Method	Result
Level III Fugacity Model	Atmospheric compartment (air)	Mass amount: 0.01 % Half-life: 0.98 h
	Aquatic compartment (water)	Mass amount: 2.02 % Half-life: 900 h
	Terrestrial compartment (soil)	Mass amount: 29.1 % Half-life: 1.8E+3 h
	Sediment compartment	Mass amount: 68.9 % Half-life: 8.1E+3 h
	Persistence Time	3.08E+3 h

Table 3: Fugacity modelling (Level III fugacity model) for the second representative structure of “Reaction Products of alcohols, C14-18, C18 unsat., esterified with phosphorus pentoxide and salted with amines, C12-14,-tert-alkyl”,at 25 °C.

Parameter	Method	Result
Level III Fugacity Model	Atmospheric compartment (air)	Mass amount: 0.02 % Half-life: 0.53 h
	Aquatic compartment (water)	Mass amount: 13.8 % Half-life: 1.44E+3 h
	Terrestrial compartment (soil)	Mass amount: 86.2 % Half-life: 2.88E+3 h
	Sediment compartment	Mass amount: 1.3E-4 % Half-life: 1.3E+4 h
	Persistence Time	1.64E+3 h

Applicant's summary and conclusion

Conclusions:

The study report describes a scientifically accepted calculation method to determine the soil adsorption coefficient using the US-EPA software EPIWIN/LEVEL3NT.EXE. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. Two different representative structures were used for the predictions.

Executive summary:

Distribution modelling for "Reaction Products of alcohols, C14-18, C18 unsat., esterified with phosphorus pentoxide and salted with amines, C12-14,-tert-alkyl" was performed using two representative structures of the target UVCB substance (Chemservice S.A., 2013). The Level III fugacity model of the scientifically accepted computer program EPIWIN by US-EPA was used for this purpose. The executable file is called LEVEL3NT.EXE. The software is no stand-alone version and it contains a direct adaption of the Level III fugacity model developed by Mackay (1991) and Mackay et al. (1996). Level III modelling assumes a steady-state, but no common equilibrium conditions between the different environmental compartments. Four main compartments are concerned: air, water, sediment and soil. Between these compartments, mass transport is modeled via volatilization, diffusion, deposition and runoff. A fixed temperature of 25 °C is assumed.No substance properties are entered manually, thus default values are used.

In general, disappearance of a chemical occurs via two processes: reaction and advection. The abiotic or biotic degradation belongs to reaction, whereas the removal from a compartment through losses other than degradation is called advection. The rate of advection is determined by a specific flow rate, which may be specified by the user. Furthermore, the user can specify emission rates; otherwise the default emission rate is equal amounts to air, water and soil. For the sediment compartment, no direct emissions are considered.If half-lives in the different compartments are known, the values should be entered manually. Otherwise, EPIWIN software BIOWIN (Biowin 3 – Ultimate Biodegradation Timeframe) and AOPWIN are used to make these estimations by default. If a chemical is susceptible to abiotic hydrolysis, HYDROWIN may be able to provide the half-life.If a combination of hydrolysis, photolysis and biodegradation is likely for the compound, the half-lives shall be converted to rate constants and added together. The resulting overall half-life should be entered into the modelling.The output of Biowin 3 cannot be used directly by the Level III mass balance model. The mean value is converted to a half-life using a set of conversion factors, which consider that 6 half-lives constitute complete degradation with first-order kinetics.

Ultimate biodegradation is generally slower under anaerobic conditions than under aerobic conditions. The program concerns aerobic conditions; only for sediment an anaerobic environment is assumed. The rate of ultimate degradation in sediment is on average one-ninth (1/9) of that in the water column. A further adjustment is taken into account: In general, the biodegradation rate in soil is, on average, one-half (1/2) that in water. Therefore, a half-life in soil twice that estimated for water is assigned.The default environmental emission rates are 1000 kg/h to air, water and soil (sediment: 0 kg/h), which may be altered manually.The advection lifetimes of the substance in air, water and sediment compartments are set to the default values of 100, 1000 and 50000 hours, respectively. These lifetimes are used to determine the advective flow rate (m³/h). If no advection to any compartment is expected, the lifetime should be set to some arbitrarily large value (such as 1E20); this effectively changes the advective flow rate to zero.A soil Koc value is also required for the fugacity model. By default, the connectivity-based adsorption coefficient is used (MCI result by KOCWIN). Concerning “Reaction Products of alcohols, C14-18, C18 unsat., esterified with phosphorus pentoxide and salted with amines, C12-14,-tert-alkyl”, the observed environmental tendencies do not differ when comparing both structures used. For the 4 compartments, i.e. air, water, soil and sediment, the following mass amounts are predicted for the first structure: 0.01 %, 2.02 %, 29.10 % and 68.94 %, respectively. The corresponding half-lives in the different compartments are predicted as: 0.98 h, 900 h, 1.8E+3 h and 8.1E+3 h, respectively. The overall persistence time is predicted as 3.08E+3 h. The prediction results for the second representative structure are as followed: 0.02 % for air with a half-life of 0.54 h, 13.8 % in water (half-life: 1.44E+3 h), 86.2 % in soil (half-life: 2.88E+3 h) and 1.3E-4 % (half-life: 1.3E+4 h) in sediment, respectively. The half-lives in water, soil and sediment is given as 100000 h. The overall persistence time is 1.64E+3 h.