1,8-Dimethyl-17-(4-methyl-3-nitrophenyl)-17-azapentacyclo[6.6.5.0^2,7.0^9,14.0^15,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-015  (Modified Grain method)
    Subcooled liquid VP: 3.97E-012 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):  0.01737
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9115e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.900E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -10.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0794
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5615  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7313  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4871
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5482
 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):  5.29E-010 Pa (3.97E-012 mm Hg)
  Log Koa (Koawin est  ): 14.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E+003 
       Octanol/air (Koa) model:  50.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0414 E-12 cm3/molecule-sec
      Half-Life =     0.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.909E+005
      Log Koc:  5.950 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.461 (BCF = 289.2)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.961E+008  hours   (3.317E+007 days)
    Half-Life from Model Lake : 8.685E+009  hours   (3.619E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0578          12.2         1000       
   Water     5.23            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  3               3.89e+004    0          
     Persistence Time: 5.75e+003 hr