7-Acetoxy-6-(p-methoxyphenyl)pyrrolo(2,1-d)(1,5)benzothiazepine

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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-010  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  0.0258
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -11.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8806
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2611
   Biowin6 (MITI Non-Linear Model):   0.0554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0229
 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):  8.43E-006 Pa (6.32E-008 mm Hg)
  Log Koa (Koawin est  ): 16.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  1.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.4866 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.557E+005
      Log Koc:  5.408 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.567E-001  L/mol-sec
  Kb Half-Life at pH 8:      51.178  days   
  Kb Half-Life at pH 7:       1.401  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.077 (BCF = 1194)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.074E+010  hours   (1.697E+009 days)
    Half-Life from Model Lake : 4.444E+011  hours   (1.852E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       3.44e-006       0.536        1000       
   Water     8.56            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  16.1            8.1e+003     0          
     Persistence Time: 2.18e+003 hr