ethyl 5-{3-[4-(2-hydroxyethyl)-1-piperazinyl]propanoyl}-10,11-dihydro-5H-dibenzo[b,f]azepin-3-ylcarbamate

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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-017  (Modified Grain method)
    Subcooled liquid VP: 3.41E-014 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):  5.625
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6490.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.836E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -19.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6727
   Biowin2 (Non-Linear Model)     :   0.1101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5678  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9900  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3288
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0900
 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):  4.55E-012 Pa (3.41E-014 mm Hg)
  Log Koa (Koawin est  ): 20.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E+005 
       Octanol/air (Koa) model:  1.14E+008 
   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 = 431.2669 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.857 Min
   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    :  3.662E+004
      Log Koc:  4.564 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.982E-004  L/mol-sec
  Kb Half-Life at pH 8:      55.156  years  
  Kb Half-Life at pH 7:     551.559  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.261 (BCF = 0.5486)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.368E+017  hours   (3.903E+016 days)
    Half-Life from Model Lake : 1.022E+019  hours   (4.258E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.56e-007       0.595        1000       
   Water     39.5            4.32e+003    1000       
   Soil      60.4            8.64e+003    1000       
   Sediment  0.0986          3.89e+004    0          
     Persistence Time: 1.97e+003 hr