Diethyl 2-methoxy-3,6-dimethyl-4-oxo-4,5,6,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepine-6,8-dicarboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-010  (Modified Grain method)
    Subcooled liquid VP: 3.91E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1847
       log Kow used: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -14.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2554
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9156  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6775
   Biowin6 (MITI Non-Linear Model):   0.1887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2129
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.21E-006 Pa (3.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  8.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.4428 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.01
      Log Koc:  1.708 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.797E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.817  years  
  Kb Half-Life at pH 7:      28.169  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+013  hours   (7.206E+011 days)
    Half-Life from Model Lake : 1.887E+014  hours   (7.861E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.94e-008       1.46         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr