A one-dimensional transient mathematical model which can predict simultaneous movement of water and reactive solutes through homogeneous soil systems under saturated/unsaturated conditions is developed. The physically-based numerical model, called PESTFADE, considers the interactive processes/mechanisms such as mass flow, plant uptake, adsorption/desorption, dispersion, volatilization, chemical/microbial degradation and runoff in the simulation. / The PESTFADE model employs SWACROP, a model developed in the Netherlands, to simulate transient water flow in the unsaturated zone; evaluates non-equilibrium sorption in macropores, analyzes soil heat flow to to model microbial degradation, calculates pesticide partitioning in runoff/sediment as affected by agricultural management practices, and describes first order degradation and sorption kinetics. The governing partial differential equation describing the various processes is solved numerically via the Numerical Method of Lines (NMOL) technique, and the computer programs are written in FORTRAN 77. The resulting computer code (PESTFADE), is run on a microcomputer and has been implemented for interactive simulation on IBM PC or compatible microcomputers. / The model was tested and validated using actual data measured from field plot experiments involving herbicide atrazine which was post-emergently applied in a corn field on a loam soil. Various analytical solutions were used to check the accuracy of the different components of PESTFADE, and parametric sensitivity analyses were performed to determine how the model output reacts to changes in some selected input parameters. / Results indicate that model predictions generally agreed with measured concentrations of atrazine and compared closely with the analytical solutions. Moreover, model performance tests showed that predicted values are within acceptable ranges of model accuracy and bound of experimental uncertainties. It was also found that the model is very sensitive to degradation rate constant (k), sorption coefficient (K$ sb{ rm d})$ and soil temperature and slightly sensitive to management practice (CN) and sorption site fraction (F). Finally, the various field scenarios and pathways for non-point source contamination evaluated in the study have demonstrated the wide applicability and flexibility of PESTFADE.

The work presented in this thesis represents a contribution to the area of modeling of the transport and fate of herbicides applied to cropped fields, and was part of a larger research effort geared towards better management of herbicides. The main objective of this thesis was to develop a graphical user interface (GUI) for PESTFADE, a process-based mathematical model of pesticide transport and degradation, and to provide documentation for the execution of PESTFADE. The model simulates changes in pesticide concentration at different depths in the soil, based on relevant physical, chemical, biological and meteorological factors. PESTFADE is considered to be one of the most comprehensive models of its kind. However, it was, until now, difficult to implement due to absence of a user manual and graphical interface suitable for exploitation in a Windows environment. The author developed the GUI in Visual Basic, created macros to facilitate certain calculations, rewrote the original FORTRAN 77 code and then validated the updated version against field data obtained from an experimental site (Eugene Whelan Farm, Woodslea, Ontario). A preliminary development of an artificial neural network (ANN) to perform the same simulation implicitly, with fewer input parameters and less computational time, was also done. / The thesis describes PESTFADE and the GUI, gives guidelines for implementing the package, and presents the results of the field validation of the revised version. During this work, the author discovered that there were problems in the parts of the code dealing with sorption phenomena. This can be solved by conventional kinetics or by Gamble kinetics.

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