Example of an EROS Run:
Simulation of the Degradation of s-Triazines in Soil
Here you can start EROS runs on the degradation of s-triazines in soil.
The major degradation processes of s-triazines in soil are the reductive dealkylation and
hydrolysis. These are included as reaction types in the EROS system.
By default, the test run will simulate the degradation of atrazin over a time period of
120 days (=1.0368e7 seconds), which is about the time period plants are growing in
summer time. The initial concentration of atrazin is set to 0.1 mole/l.
It is assumed that atrazin is only once introduced into the environment
(Dose every year = off) and nine levels of degradation products, corresponding to full
degradation, will be generated.
The output will display the starting molecule, all molecules obtained
in the degradation process, and the concentration/time diagram
for all these compounds.
The simulations will be performed in real time.
The default simulation will take about three minutes plus the transfer delay.
How to change the settings
If you change the default values for the simulation in the table below,
press enter/return for each input field to be sure, taking the new values
for the simulation.
The following items can be changed:
- The structure of the s-triazine for the degradations simulation
Press the button Start Editor to change the structure of the
(Alternatively enter the molecule with the editor
of your choice and copy the SMILES-string or the file to the appropriate
box and select the corresponding radio button.)
- The initial concentration (in mole/l) of the s-triazine.
- The maximum number of reaction steps to be considered (=levels). The default value is
9 levels, to have the s-triazine totally degradated.
- The reaction time (in seconds). The default time is a period of 120 days (10.368.000 seconds), which the approximate time period plants are growing in summer. When choosing longer time scales, the
simulation will take proportionally longer. (The concentration/time curves can only be displaied up to a
time of about four years.)
- If you want a simulation for bringing the s-triazine to the environment only once, choose the default
value for dose every year = off. To have a simulation putting the s-triazine to the environment
every year select on. If selecting on choose a reaction time longer than one year
Specify your input and start the simulation
To start the simulation click on the Start Simulation button.
This is an early version of a web interface to EROS7. No warranty, especially,
if you enter unrealistic values.
last updated Mar 14 2001