Standard Multispecies Model - Release version 1.0. Programmed by Thomas M.

Cahill
The use of this model is governed by the license agreement, which is detailed in the "Software License" w

There are three sheets of model inputs:

"Chemical inputs" (this sheet) is used to enter physical-chemical properties and emission estimates. It also provides a resu
"Reaction rates" is the sheet used to enter the reaction rates between the chemical species.
"Environmental parameters" is the sheet that contains properties of the simulated region. None of those parameters are ch

The model outputs are presented on three sheets.

A summary of the final concentrations in each media at the end of the simulation is presented on the bottom of the "Chemic
The fugacity capacities (Z-values) and the intermedia transport and advection rate coefficients (D-values) are presented on
The full model results (presented hourly for the first week and daily for the whole simulation) are presented in "Full model o

The spreadsheet has comments to assist with the input of the model parameters. Hold the cursor over the "Details" cells to re
A common problem is that the monitor energy saving features cause the screen to go blank and lock-up after long simulations
To solve this problem, set "Turn off monitor" in the energy-saving menu (under screensavers) to NEVER. As a back-up, ha

Simulation Time 10 days details

Integration loops per hour 10 loops per hour details

Chemical Name ALPHA BETA GAMMA

Molar mass 100 100 100
Melting point (oC) 100 100 100

Partition Coefficients ALPHA BETA GAMMA

log Kow 4 4 4
log Kaw -4 -4 -4

Vapor pressure 1.00E-04 1.00E-04 1.00E-04

Vapor pressure of the liquid or subcooled liq 5.50E-04 5.50E-04 5.50E-04

Emission Data
Single-time Chemical inputs (in moles) ALPHA BETA GAMMA
air 1 1 1
water 0 0 0
soil 0 0 0
sediment 0 0 0

Continuous Chemical inputs (mol/h) ALPHA BETA GAMMA

air 0 0 0
water 0 0 0
soil 0 0 0
sediment 0 0 0

Duration of continuous inputs 100 days details

Background concentrations for advective inputs.
ALPHA BETA GAMMA
Background air concentrations 0 0 0
Background water concentrations 0 0 0
Background soil concentrations 0 0 0
Background sediment concentrations 0 0 0

Empirical bioconcentration factors (optional, leave cells blank if BCF is unknown)

Note: the BCF is defined as the concentration in the fish relative to the water (C fish/Cwater) and does not consider food web effec
ALPHA BETA GAMMA
Aquatic biota BCF

Fugacity capacity manual override

Leave cells blank unless you want to override the default equations
Z-value ALPHA BETA GAMMA
Pure air
Pure water
Octanol
Suspended sediments
Sediment solids
Soil solids
Aerosols

Enable/Disable mass balance checks 0 (1 = disabled; any other value = enabled)

Save worksheets upon completion 1 (1 = disabled; any other value = enabled)

Mass balance checks: details

ALPHA mass balance = moles
BETA mass balance = moles
GAMMA mass balance = moles
DELTA mass balance = moles
Relative overall mass balance check
Overall Mass Balance check moles

Concentrations at the end of the simulation

ALPHA in air g/m3 bulk media
ALPHA in water g/m3 bulk media OR
ALPHA in soil g/m3 bulk media OR
ALPHA in sediment g/m3 bulk media OR
ALPHA in fish g/m3 bulk media OR

BETA in air g/m3 bulk media

BETA in water g/m3 bulk media OR
BETA in soil g/m3 bulk media OR
BETA in sediment g/m3 bulk media OR
BETA in fish g/m3 bulk media OR

GAMMA in air g/m3 bulk media

GAMMA in water g/m3 bulk media OR
GAMMA in soil g/m3 bulk media OR
GAMMA in sediment g/m3 bulk media OR
GAMMA in fish g/m3 bulk media OR

DELTA in air g/m3 bulk media

DELTA in water g/m3 bulk media OR
DELTA in soil g/m3 bulk media OR
DELTA in sediment g/m3 bulk media OR
DELTA in fish g/m3 bulk media OR
y Thomas M. Cahill
n the "Software License" worksheet. Please read this agreement before using the model.

imates. It also provides a results summary.

one of those parameters are chemical specific.

d on the bottom of the "Chemical inputs" sheet.

ts (D-values) are presented on the "Z & D values" sheet.
are presented in "Full model output".

or over the "Details" cells to read the comments.

lock-up after long simulations (e.g. 30+ minutes).
) to NEVER. As a back-up, have the program auto-save the spreadsheet upon completion. (See cell B81)

DELTA details
100 g/mol details
100 C details

DELTA
4 unitless details
-4 unitless details

1.00E-04 Pa details
5.50E-04 Pa

DELTA details
1 moles
0 moles
0 moles
0 moles

DELTA details
0 mol/h
0 mol/h
0 mol/h
0 mol/h
 DELTA details
0 mol/m3
0 mol/m3
0 mol/m3
0 mol/m3

es not consider food web effects. The entered value is NOT log transformed!
DELTA
unitless details

DELTA details
mol/(m3*Pa)
mol/(m3*Pa)
mol/(m3*Pa)
mol/(m3*Pa)
mol/(m3*Pa)
mol/(m3*Pa)
mol/(m3*Pa)

details

details

mass balance check

% of total mass

g/L
g chemical/ gram soil (dry weight)
g chemical/ gram sediment (dry weight)
g chemical/g fish (wet weight)

g/L
g chemical/ gram soil (dry weight)
g chemical/ gram sediment (dry weight)
g chemical/g fish (wet weight)

g/L
g chemical/ gram soil (dry weight)
g chemical/ gram sediment (dry weight)
g chemical/g fish (wet weight)

g/L
g chemical/ gram soil (dry weight)
g chemical/ gram sediment (dry weight)
g chemical/g fish (wet weight)
Key to reactions:
The reactant species are listed in rows while the product species are in columns.
Blue cells are forward reactions.
Yellow cells are backwards reactions
Gray cells are reactions to that lead to "other" products.
Red cells should be empty
Important: The model uses first-order rate constants (k) with units of 1/hours!

Reactions in Air
ALPHA BETA GAMMA DELTA OMEGA Reaction He
ALPHA 0 0 0 0 1/hours
BETA 0 0 0 0 1/hours
GAMMA 0 0 0 0 1/hours
DELTA 0 0 0 0 1/hours

Reactions in Water
ALPHA BETA GAMMA DELTA OMEGA
ALPHA 0 0 0 0 1/hours
BETA 0 0 0 0 1/hours
GAMMA 0 0 0 0 1/hours
DELTA 0 0 0 0 1/hours

Reactions in Soil
ALPHA BETA GAMMA DELTA OMEGA
ALPHA 0 0 0 0 1/hours
BETA 0 0 0 0 1/hours
GAMMA 0 0 0 0 1/hours
DELTA 0 0 0 0 1/hours

Reactions in Sediment
ALPHA BETA GAMMA DELTA OMEGA
ALPHA 0 0 0 0 1/hours
BETA 0 0 0 0 1/hours
GAMMA 0 0 0 0 1/hours
DELTA 0 0 0 0 1/hours
 Spreadsheet Ionization Calculator
For Acids:
pKa of chemical 4.74
Environmental pH 7

Ionic/non-ionic ratio (I) 181.9701

Reaction Help topics

General help
Bulk media rates
Product yields
Ionization
Ionization example
Environmental Parameters

Region size (m2) 1.00E+11 m2 details

Percent of region covered by surface water 2.5 % details

Percent of region covered by soil 97.5 % details

Height/depth data:
Height of atmosphere compartment (m) 1000 m details
Depth of water compartment (m) 3 m details
Depth of soil compartment (m) 0.1 m details
Depth of sediment compartment (m) 0.1 m details

Advection rates details

Either enter a flow rate directly (below) or input a residence time (right) and click "calculate advection rates".
Air advection 4.17E+12 m3/h
Water advection into system 7.50E+06 m3/h
Water advection from system (calculated) 1.15E+07 m3/h
Soil advection into/out of the system 0.00E+00 m3/h
Sediment advection into/out of the system 0.00E+00 m3/h

Environmental Temperature 25 C details

Media densities: value units

Soil solids (NOT bulk) 2.4 kg/L details
Sediment solids (NOT bulk) 2.4 kg/L details
Suspended sediment 1.5 kg/L details
Fish 1 kg/L details

Organic Carbon fractions

Soil 0.02 unitless details
Sediment 0.04 unitless details
Suspended sediment 0.2 unitless details

Fish lipid fraction 0.05 unitless details

Fish water fraction 0.95 unitless details

Volume fractions: Value

Suspended sediment in bulk water 0.000005 unitless details
Fish in bulk water 0.000001 unitless details
Air in bulk soil 0.2 unitless details
Water in bulk soil 0.3 unitless details
Solids in bulk soil 0.5 unitless details
Water in bulk sediment 0.8 unitless details
Solids in bulk sediment 0.2 unitless details
Particulates in bulk air 2E-11 unitless details

Intermedia Transport Parameters: Value

Rainfall rate 97 cm/year details
Rainfall evaporation rate 64 % of rainfal details
Aerosol scavenging efficiency of rainfall 2.00E+05 unitless details

Mass transfer coefficients:

Air-side, air-water MTC 5.00E+01 m/h details
Water-side, air-water MTC 1.00E-01 m/h details
Dry Aerosol deposition velocity (single particle 1.00E+01 m/h details
Soil-air phase diffusion 2.00E-02 m/h details
Soil-water phase diffusion 1.00E-05 m/h details
Soil-air boundary layer MTC 2.50E+01 m/h details
Sediment-water MTC 1.00E-04 m/h details
Sediment deposition 5.00E-07 m/h details
Sediment resuspension 2.00E-07 m/h details
Soil-solids runoff 1.00E-08 m/h details
 Media volumes (calculated by program)
Air m3
Water m3
Soil m3
Sediment m3

lculate advection rates".

Air residence time 24 hours
Water residence time (based o 1000 hours

Soil residence time 1.00E+10 hours

Sediment residence time 1.00E+10 hours

Calculated bulk densities (calculated during model run)

Bulk soil density (kg/L) kg/L
Bulk sediment density (kg/L) kg/L
MTCs calculated during model simulation
Calculated Total aerosol deposition (dire m/h
Soil-water runoff (calculated) m/h
Model calculated Z and D-values:

Z-Values ALPHA BETA GAMMA DELTA Units

Pure air mol/m3.Pa
Pure water mol/m3.Pa
Pure octanol mol/m3.Pa
Suspended sediment mol/m3.Pa
Fish mol/m3.Pa
Sediment solids mol/m3.Pa
Soil solids mol/m3.Pa
Aerosols mol/m3.Pa
Bulk air mol/m3.Pa
Bulk water mol/m3.Pa
Bulk soil mol/m3.Pa
Bulk sediment mol/m3.Pa

D-Values ALPHA BETA GAMMA DELTA Units

Air to water mol/(Pa.h)
Water to air mol/(Pa.h)
Air to soil mol/(Pa.h)
Soil to air mol/(Pa.h)
Water to sediment mol/(Pa.h)
Sediment to water mol/(Pa.h)
Soil to water (run-off) mol/(Pa.h)
Air advection mol/(Pa.h)
Water advection entering system mol/(Pa.h)
Water advection leaving system mol/(Pa.h)
Soil advection mol/(Pa.h)
Sediment advection mol/(Pa.h)
Model Output: The results are presented each hour for the first week as well as daily for the entire
Hours Hours Hours Hours Hours Hours

ALPHA mass Total ALPHA

Time ALPHA mass in in water ALPHA mass in ALPHA mass in mass in system
(hours) air (moles) (moles) soil (moles) sediment (moles) (moles)
Days Days Days Days Days Days

ALPHA mass Total ALPHA

Time ALPHA mass in in water ALPHA mass in ALPHA mass in mass in system
(days) air (moles) (moles) soil (moles) sediment (moles) (moles)
as well as daily for the entire simulation
Hours Hours Hours Hours Hours Hours

Total BETA
BETA mass in BETA mass in BETA mass in BETA mass in mass in system GAMMA mass
air (moles) water (moles) soil (moles) sediment (moles) (moles) in air (moles)
Days Days Days Days Days Days

Total BETA
BETA mass in BETA mass in BETA mass in BETA mass in mass in system GAMMA mass
air (moles) water (moles) soil (moles) sediment (moles) (moles) in air (moles)
Hours Hours Hours Hours Hours Hours

Total GAMMA
GAMMA mass GAMMA mass GAMMA mass in mass in system DELTA mass DELTA mass in
in water (moles) in soil (moles) sediment (moles) (moles) in air (moles) water (moles)
Days Days Days Days Days Days

Total GAMMA
GAMMA mass GAMMA mass GAMMA mass in mass in system DELTA mass DELTA mass in
in water (moles) in soil (moles) sediment (moles) (moles) in air (moles) water (moles)
Hours Hours Hours Hours Hours Hours

Total DELTA Mass of all main Cumulative mass

DELTA mass DELTA mass in mass in system species in system lost to OMEGA
in soil (moles) sediment (moles) (moles) (moles) (moles)
Days Days Days Days Days Days

Total DELTA Mass of all main Cumulative mass

DELTA mass DELTA mass in mass in system species in system lost to OMEGA
in soil (moles) sediment (moles) (moles) (moles) (moles)
Hours Hours Hours Hours Hours

ALPHA bulk air ALPHA bulk soil

concentration ALPHA bulk water concentration
(g/m3) concentration (g/m3) (g/m3)
Days Days Days Days Days

ALPHA bulk air ALPHA bulk soil

concentration ALPHA bulk water concentration
(g/m3) concentration (g/m3) (g/m3)
Hours Hours Hours Hours Hours

ALPHA fish BETA bulk air

ALPHA bulk sediment concentration concentration BETA bulk water BETA bulk soil
concentration (g/m3) (g/m3) (g/m3) concentration (g/m3) concentration (g/m3)
Days Days Days Days Days

ALPHA fish BETA bulk air

ALPHA bulk sediment concentration concentration BETA bulk water BETA bulk soil
concentration (g/m3) (g/m3) (g/m3) concentration (g/m3) concentration (g/m3)
Hours Hours Hours Hours Hours

BETA fish GAMMA bulk air GAMMA bulk soil

BETA bulk sediment concentration concentration GAMMA bulk water concentration
concentration (g/m3) (g/m3) (g/m3) concentration (g/m3) (g/m3)
Days Days Days Days Days

BETA fish GAMMA bulk air GAMMA bulk soil

BETA bulk sediment concentration concentration GAMMA bulk water concentration
concentration (g/m3) (g/m3) (g/m3) concentration (g/m3) (g/m3)
Hours Hours Hours Hours Hours

GAMMA fish DELTA bulk air DELTA bulk soil

GAMMA bulk sediment concentration concentration DELTA bulk water concentration
concentration (g/m3) (g/m3) (g/m3) concentration (g/m3) (g/m3)
Days Days Days Days Days

GAMMA fish DELTA bulk air DELTA bulk soil

GAMMA bulk sediment concentration concentration DELTA bulk water concentration
concentration (g/m3) (g/m3) (g/m3) concentration (g/m3) (g/m3)
Hours Hours Hours Hours Hours Hours

DELTA fish
DELTA bulk sediment concentration ALPHA advective ALPHA advective
concentration (g/m3) (g/m3) gains (moles) losses (moles)
Days Days Days Days Days Days

DELTA fish
DELTA bulk sediment concentration ALPHA advective ALPHA advective
concentration (g/m3) (g/m3) gains (moles) losses (moles)
Hours Hours Hours Hours Hours Hours

BETA advective BETA advective GAMMA advective GAMMA advective

gains (moles) losses (moles) gains (moles) losses (moles)
Days Days Days Days Days Days

BETA advective BETA advective GAMMA advective GAMMA advective

gains (moles) losses (moles) gains (moles) losses (moles)
Hours Hours

DELTA advective DELTA advective

gains (moles) losses (moles)
Days Days

DELTA advective DELTA advective

gains (moles) losses (moles)
Software License:

The Standard Multispecies model is provided to interested parties at no cost.

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is to ensure that all users are treated equitably, and we are not disadvantaged in any way by providing the software.
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terms of this license agreement, or do not comply with the terms and conditions of this agreement, you are not permitted
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