Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: standard routines

Data source

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
LEVEL3B.BAS, Centre for Environmental Modelling and Chemistry, Trent University, Canada, adapted to MATLAB
Media:
other: air - soil - water - sediment

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent

Results and discussion

Percent distribution in media

Air (%):
0.06
Water (%):
99.93
Soil (%):
0
Sediment (%):
0

Any other information on results incl. tables

>> help fugacityIII fugacityIII calculates the steadystate parameters for a Mackay Level III fugacity-based Multimedia Fate Model. Required inputs are substance Name, molecular mass, vapour pressure, aqueous solubility, log Kow, the ambient temperature, emission levels to air and water, and the dissipation half lives in air, water, soil, and sediment. A missing sediment half life is set to the half live in soil. Missing soil half life is set to INF. Missing half lives in air or water cause the routine to abort with an error. Calling sequence is: [A] = fugacityIII (Name,Mass,P_v,Sol_w,LogKow,Temp,AirEm,WaterEm,DT50_a,DT50_w,DT50_s,DT50_sed). >> [A] = fugacityIII ('Lactic Acid',90.1,1.33e-7,1000000,-0.74,20,0,1,10000,7,7,7) PROGRAM LEVEL3A:FOUR COMPARTMENT LEVEL III,D VALUE INPUT AS TRANSFER HALF TIMES Properties of Lactic Acid Temperature deg C 20 Molecular mass g/mol 9.010000e+01 Vapor pressure Pa 1.330000e-07 Solubility g/m3 1000000 Solubility mol/m3 1.109878e+04 Henry's law constant Pa.m3/mol 1.198330e-11 Log octanol-water p-coefficient -7.400000e-01 Octanol-water partn-coefficient 1.819701e-01 Organic C-water ptn-coefficient 7.460774e-02 Air-water partition coefficient 4.916732e-15 Soil-water partition coefficient 2.238232e-03 Sedt-water partition coefficient 3.581171e-03 Total emission rate mol/h 1 Total of VZ products 1.669340e+22 Total amount moles 1.000571e+01 Phase properties,compositions and rates 'Phase' 'Air' 'Water' 'Soil' 'Sediment' 'Volume m3 ' [1.0000e+14] [2.0000e+11] [1.8000e+10] [ 500000000] 'Density kg/m3' [ 1.2056] [ 1000] [ 1500] [ 1200] 'Frn org carb ' [ 0] [ 0] [ 0.0200] [ 0.0400] 'Z mol/m3.Pa ' [4.1030e-04] [8.3449e+10] [1.8678e+08] [2.9885e+08] 'Adv.restime h' [ 100] [ 1000] [ 0] [ 0] 'Adv.flow m3/h' [1.0000e+12] [ 200000000] [ 0] [ 0] 'Conc in mol/m3' [ 0] [ 0] [ 0] [ 0] 'Inflow mol/h' [ 0] [ 0] [ 0] [ 0] 'Emission mol/h' [ 0] [ 1] [ 0] [ 0] 'Rct halflife h' [ 10000] [ 7] [ 7] [ 7] 'Rate const h-1' [6.9300e-05] [ 0.0990] [ 0.0990] [ 0.0990] 'VZ mol/Pa ' [4.1030e+10] [1.6690e+22] [3.3620e+18] [1.4942e+17] 'Fugacity Pa ' [1.5458e-13] [5.9908e-22] [9.5660e-23] [3.3178e-21] 'Conc mol/m3 ' [6.3425e-17] [4.9993e-11] [1.7867e-14] [9.9151e-13] 'Conc g/m3 ' [5.7146e-15] [4.5043e-09] [1.6098e-12] [8.9335e-11] 'Conc ug/g ' [4.7399e-12] [4.5043e-09] [1.0732e-12] [7.4446e-11] 'Amount mol ' [ 0.0063] [ 9.9986] [3.2161e-04] [4.9576e-04] 'Amount % ' [ 0.0634] [ 99.9284] [ 0.0032] [ 0.0050] 'D rct mol/Pa.h' [2.8434e+06] [1.6523e+21] [3.3284e+17] [1.4793e+16] 'D adv mol/Pa.h' [4.1030e+08] [1.6690e+19] [ 0] [ 0] 'Rct rate mol/h' [4.3953e-07] [ 0.9899] [3.1839e-05] [4.9080e-05] 'Adv rate mol/h' [6.3425e-05] [ 0.0100] [ 0] [ 0] 'Reaction % ' [4.3953e-05] [ 98.9857] [ 0.0032] [ 0.0049] 'Advection % ' [ 0.0063] [ 0.9999] [ 0] [ 0] 'Intermedia Data.' 'Half times' 'Equiv.flows' 'D values' 'Rates' '' '(hours)' '(m3/h)' '(mol/Pa.h)' '(mol/h)' 'Air to water ' [ 705] [ 9.8298e+10] [4.0331e+07] [6.2345e-06] 'Air to soil ' [ 137] [ 5.0584e+11] [2.0755e+08] [3.2083e-05] 'Water to air ' [ 67838] [ 2.0431e+06] [1.7050e+17] [1.0214e-04] 'Water to sediment' [ 138000] [ 1.0043e+06] [8.3812e+16] [5.0210e-05] 'Soil to air ' [ 5372] [ 2.3220e+06] [4.3371e+14] [4.1489e-08] 'Soil to water ' [ 1104] [ 1.1299e+07] [2.1104e+15] [2.0188e-07] 'Sediment to water' [ 304] [ 1.1398e+06] [3.4063e+14] [1.1301e-06] Total chemical input mol/h 1 Total chemical output mol/h 1 Output by reaction mol/h 9.899380e-01 Output by advection mol/h 1.006198e-02 Total output mol/h 1 Overall residence time h 1.000571e+01 Reaction residence time h 1.010741e+01 Advection residence time h 9.943983e+02

Applicant's summary and conclusion

Conclusions:
Lactic acid will partition predominantly to the aqueous compartment.
Executive summary:

A level III Fugacity calculation was performed for lactic acid with a version of 'LEVEL3B.BAS', as downloaded from the website of Trent University, Canada, adapted for MATLAB. A fugacity calculation clearly shows that lactic acid will remain in the aqueous compartment and be degraded there. Under the default compartment sizes used in the LEVEL3.BAS model, >99.8% of the amount of lactic acid present in the system is found in water.