CAS Number: 33069-62-4
SMILES : C5C2(C3C(C6(C(C(=C(C)C(C6)OC(=O)(C(C(c7ccccc7)NC(=O)(c4ccccc4))O))C(C
         (=O)(C3(C(O)CC2O5)C))OC(=O)(C))(C)C)O)OC(=O)(c1ccccc1))OC(=O)(C)
CHEM   : Paclitaxel
MOL FOR: C47 H51 N1 O14 
MOL WT : 853.93
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  3.31
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  990.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-032  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.95E-030  (Modified Grain method)
    Subcooled liquid VP: 1.13E-028 mm Hg (25 deg C, Mod-Grain method)
                       : 1.51E-026 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.004847
       log Kow used: 3.31 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.737 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Amides 
       Oxetanes 
       a-,b-Ketone alcohol
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.09E-029  atm-m3/mole  (2.12E-024 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.318E-028 atm-m3/mole  (2.349E-023 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   0.00485 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -27.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.378
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8734
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3251  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5844
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2754
 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):  1.51E-026 Pa (1.13E-028 mm Hg)
  Log Koa (Koawin est  ): 30.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+020 
       Octanol/air (Koa) model:  5.86E+017 
   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 = 214.9846 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6.482E+006  L/kg (MCI method)
      Log Koc:  6.812       (MCI method)
      Koc    :  45.27  L/kg (Kow method)
      Log Koc:  1.656       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.218E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.841  days   
  Kb Half-Life at pH 7:       1.803  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.594 (BCF = 39.29 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -4.9209 days (HL = 1.2e-005 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.806 (BCF = 6.402)
   Log BAF Arnot-Gobas method (upper trophic) = 0.806 (BAF = 6.402)
       log Kow used: 3.31 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.09E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.186E+025  hours   (3.411E+024 days)
    Half-Life from Model Lake :  8.93E+026  hours   (3.721E+025 days)
 
 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0017          0.387        1000       
   Water     0.761           4.32e+003    1000       
   Soil      39.6            8.64e+003    1000       
   Sediment  59.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr