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Rdeg * f * Mmet
Rform =
Mpar
Rform:
actual formation of metabolite A (g/ha)
Rdeg:
actual degradation of the parent compound (g/ha)
f:
formation fraction of metabolite A (-)
Mpar:
molecular mass of the parent compound (g/mol)
Mmet:
molecular mass of metabolite A (g/mol)
(19)
The calculation of the formation of metabolite B is done based on the time dependent
degradation of metabolite A, the formation fraction of metabolite B, and the differences in the
molar masses according to equation (20).
RformB =
RdegA * fB * MmetB
MmetA
RformB:
actual formation of metabolite B (g/ha)
RdegA:
actual degradation of metabolite A (g/ha)
fB:
formation fraction of metabolite B (-)
MmetA:
molecular mass of metabolite A (g/mol)
MmetB:
molecular mass of metabolite B (g/mol)
(20)
For the parent compound ESCAPE calculates actual and time weighted average
concentrations based on all four kinetic models presented in chapter 3.1.
However, as the degradation in the degradation models FOMC and HS depends on the time
since application, but these times cannot be defined for the formation of metabolites (the
formation takes place over the whole simulation period instantaneously), these two models
cannot be selected for metabolites.
The user can decide to keep pesticide residues from different applications separately also in
this calculation mode (see Figure 5 and the explanation in chapter 3.3.1).