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Example EPI Data Entry Window and Results

The EPI Program has three separate, place-able Windows: (1) a data entry window, (2) a results window, (3) and a structure depiction window. An example data entry window and output results are shown below. If you have experimental data for Henry's law constant, water solubility, vapor pressure, melting pt, boiling pt, or log Kow, you can entry the values in the data entry window ... this is optional ... reliable experimental values will help various estimations (e.g., good MP and BP values will help the vapor pressure estimation; it is more accurate to use measured MP and BP values to estimate vapor pressure as compared to using estimated MP and BP values to estimate vapor pressure). EPI will also retrieve experimental values from several experimental databases (log Kow, Henry's law constant, and atmospheric oxidation rates are currently available ... MP, BP, VP and water solubility will be added in the near future). In order of preference, (1) user-entered values, (2) EPI experimental database values, and (3) EPI estimated values are passed to the three EPI modeling programs (level III fugacity model, STP model, water volatilization rate model).

EPI can capture either Summary Results or Full Results from each EPI program. See the examples below.

EPI Summary Estimation Results for Ethyl Acetate 

SMILES : CC(=O)OCC
CHEM   : Ethyl Acetate
MOL FOR: C4 H8 O2 
MOL WT : 88.11
-------------------------- EPI SUMMARY (v3.04) ----------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.65 estimate) =  0.86
    Log Kow (Exper. database match) =  0.73
       Exper. Ref:  Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.40):
    Boiling Pt (deg C):  77.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  98.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -83.6 deg C
    BP  (exp database):  77.1 deg C
    VP  (exp database):  9.32E+01 mm Hg at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.36):
    Water Solubility at 25 deg C (mg/L):  2.993e+004
       log Kow used: 0.73 (expkow database)
       no-melting pt equation used
 
 ECOSAR Class Program (ECOSAR v0.99f):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-004  atm-m3/mole
   Group Method:   1.58E-004  atm-m3/mole
   Exper Database: 1.34E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.808E-004 atm-m3/mole
 
 Probability of Rapid Biodegradation (BIOWIN v4.00):
    Linear Model         :   0.8798
    Non-Linear Model     :   0.9971
 Expert Survey Biodegradation Results:
    Ultimate Survey Model:   3.1447  (weeks)
    Primary Survey Model :   3.9496  (days)
 Readily Biodegradable Probability (MITI Model):
    Linear Model         :   0.8440
    Non-Linear Model     :   0.9477
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.90]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7038 E-12 cm3/molecule-sec
      Half-Life =     9.416 Days (24-hr day; 0.5E6 OH/cm3)
      Half-Life =   225.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
 
 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.131
      Log Koc:  0.788 
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.208E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.387  days   
  Kb Half-Life at pH 7:       1.818  years  
 
 BCF Estimate from Log Kow (BCFWIN v2.13):
    Log BCF =  0.500  (BCF = 3.162)
       log Kow used: 0.73 (expkow database)
 
 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.059  hours
    Half-Life from Model Lake :      133.9  hours   (5.579 days)
 
 Removal In Wastewater Treatment:
Total removal:               8.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.68  percent
    Total to Air:                6.30  percent
 
 Level III Fugacity Model:
          Concentration   Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.7            241          1000       
   Water     46.8            360          1000       
   Soil      34.4            360          1000       
   Sediment  0.0816          1.44e+003    0          
     Persistence Time: 225 hr
 
EPI Full Estimation Results for Ethyl Acetate
SMILES : CC(=O)OCC
CHEM   : Ethyl Acetate
MOL FOR: C4 H8 O2 
MOL WT : 88.11
-------------------------- EPI SUMMARY (v3.04) ----------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
 
KOWWIN Program (v1.65) Results:
===============================
 
                  Log Kow(version 1.65 estimate): 0.86
 
Experimental Database Structure Match:
  Name     :  Ethyl acetate
  CAS Num  :  000141-78-6
  Exp Log P:  0.73 
  Exp Ref  :  Hansch,C et al. (1995) 
SMILES : CC(=O)OCC
CHEM   : Ethyl Acetate
MOL FOR: C4 H8 O2 
MOL WT : 88.11
-------+-----+--------------------------------------------+---------+--------
 TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE 
-------+-----+--------------------------------------------+---------+--------
 Frag  |  2  |  -CH3    [aliphatic carbon]                | 0.5473  |  1.0946
 Frag  |  1  |  -CH2-   [aliphatic carbon]                | 0.4911  |  0.4911
 Frag  |  1  |  -C(=O)O  [ester, aliphatic attach]        |-0.9505  | -0.9505
 Const |     |  Equation Constant                         |         |  0.2290
-------+-----+--------------------------------------------+---------+--------
                                                         Log Kow   =   0.8642
 
 
 
MPBPWIN (v1.40) Program Results:
===============================
Experimental Database Structure Match:
  Name     :  ETHYL ACETATE
  CAS Num  :  000141-78-6
  Exp MP (deg C):  -83.6 
  Exp BP (deg C):  77.1 
  Exp VP (mm Hg):  9.32E+01 
  Exp VP (deg C):  25 
  Exp VP ref    :  DAUBERT,TE & DANNER,RP (1991) 
 
SMILES : CC(=O)OCC
CHEM   : Ethyl Acetate
MOL FOR: C4 H8 O2 
MOL WT : 88.11
------------------------ SUMMARY MPBPWIN v1.40 --------------------
 
 
Boiling Point:   77.91 deg C (Adapted Stein and Brown Method)
 
Melting Point:  -95.99 deg C (Adapted Joback Method)
Melting Point:  -68.17 deg C (Gold and Ogle Method)
Mean Melt Pt :  -82.08 deg C (Joback; Gold,Ogle Methods)
  Selected MP:  -82.08 deg C (Mean Value)
 
Vapor Pressure Estimations (25 deg C):
  (Using BP: 77.10 deg C (exp database))
  (MP not used for liquids)
    VP:  101 mm Hg (Antoine Method)
    VP:  95.4 mm Hg (Modified Grain Method)
    VP:  113 mm Hg (Mackay Method)
  Selected VP:  98.3 mm Hg (Mean of Antoine & Grain methods)
 
 
-------+-----+--------------------+----------+---------
 TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE  
-------+-----+--------------------+----------+---------
 Group |  2  |  -CH3              |   21.98  |   43.96
 Group |  1  |  -CH2-             |   24.22  |   24.22
 Group |  1  |  -COO- (ester)     |   78.85  |   78.85
   *   |     |  Equation Constant |          |  198.18
=============+====================+==========+=========
RESULT-uncorr|  BOILING POINT in deg Kelvin  |  345.21
RESULT- corr |  BOILING POINT in deg Kelvin  |  351.07
             |  BOILING POINT in deg C       |   77.91
-------------------------------------------------------
 
-------+-----+--------------------+----------+---------
 TYPE  | NUM |  MELT DESCRIPTION  |  COEFF   |  VALUE  
-------+-----+--------------------+----------+---------
 Group |  2  |  -CH3              |   -5.10  |  -10.20
 Group |  1  |  -CH2-             |   11.27  |   11.27
 Group |  1  |  -COO- (ester)     |   53.60  |   53.60
   *   |     |  Equation Constant |          |  122.50
=============+====================+==========+=========
   RESULT    |  MELTING POINT in deg Kelvin  |  177.17
             |  MELTING POINT in deg C       |  -95.99
-------------------------------------------------------
 
Water Sol from Kow (WSKOW v1.36) Results:
========================================
SMILES : CC(=O)OCC
CHEM   : Ethyl Acetate
MOL FOR: C4 H8 O2 
MOL WT : 88.11
------------------------------ WSKOW v1.36 Results --------------------
Log Kow  (estimated)  :  0.86 
Log Kow (experimental):  0.73 
    Cas No: 000141-78-6
    Name  : Ethyl acetate
    Refer : Hansch,C et al. (1995)
Log Kow used by Water solubility estimates:  0.73
 
Equation Used to Make Water Sol estimate:
   Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
       (used when Melting Point NOT available)
 
      Correction(s):         Value
      --------------------   -----
       No Applicable Correction Factors
 
   Log Water Solubility  (in moles/L) :  -0.469
   Water Solubility at 25 deg C (mg/L):  2.993e+004
 
 
 
ECOSAR Program (v0.99f) Results:
===============================
SMILES : CC(=O)OCC
CHEM   : Ethyl Acetate
CAS Num: 
ChemID1: 
ChemID2: 
ChemID3: 
MOL FOR: C4 H8 O2 
MOL WT : 88.11
Log Kow: 0.86  (KowWin estimate)
Melt Pt:  
Wat Sol: 5699 mg/L  (calculated)
 
ECOSAR v0.99f Class(es) Found
------------------------------
Esters
 
 
                                                                    Predicted
ECOSAR Class                 Organism            Duration  End Pt   mg/L (ppm)
===========================  ==================  ========  ======   ==========
Neutral Organic SAR        : Fish                14-day    LC50     1163.996
(Baseline Toxicity)
 
Esters                     : Fish                96-hr     LC50       54.314
Esters                     : Daphnid             48-hr     LC50      762.801
Esters                     : Green Algae         96-hr     EC50        4.146
Esters                     : Green Algae                   ChV         3.136
Esters                     : Fish                          ChV        45.075
 
 Note:  * = asterick designates: Chemical may not be soluble
        enough to measure this predicted effect.
         Fish and daphnid acute toxicity log Kow cutoff: 5.0
         Green algal EC50 toxicity log Kow cutoff: 6.4
         Chronic toxicity log Kow cutoff: 8.0
         MW cutoff: 1000
 
 
 
 
HENRY (v3.10) Program Results:
=============================
 
       Bond Est :  2.33E-004 atm-m3/mole
       Group Est:  1.58E-004 atm-m3/mole
 
SMILES : CC(=O)OCC
CHEM   : Ethyl Acetate
MOL FOR: C4 H8 O2 
MOL WT : 88.11
--------------------------- HENRYWIN v3.10 Results --------------------------
 
Experimental Database Structure Match: