CAS Number: 1721-69-3
SMILES : O=C(OC(C(C)(C)C(CCC1(C(CCC2(C3)COC(=O)C)(C)C4C2C(C3)C(=C)C)C)C5(C)C1C
         C4)CC5)C
CHEM   : Betulin diacetate
MOL FOR: C34 H54 O4 
MOL WT : 526.81
------------------------------ 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) =  9.78
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  493.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.44E-008  (Modified Grain method)
    Subcooled liquid VP: 3.92E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 5.23E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.139e-006
       log Kow used: 9.78 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8496e-005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.26E-005  atm-m3/mole  (2.29E+000 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:  1.808E-004 atm-m3/mole  (1.832E+001 Pa-m3/mole)
      VP:   5.58E-010 mm Hg (source: MPBPVP)
      WS:   2.14E-006 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.78  (KowWin est)
  Log Kaw used:  -3.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.814
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0745
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2548  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5075
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2124
 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):  5.23E-006 Pa (3.92E-008 mm Hg)
  Log Koa (Koawin est  ): 12.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.574 
       Octanol/air (Koa) model:  1.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.992 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1231 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.473 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.966 (Junge-Pankow, Mackay avg)
      0.992 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.557E+007  L/kg (MCI method)
      Log Koc:  7.192       (MCI method)
      Koc    :  1.598E+006  L/kg (Kow method)
      Log Koc:  6.204       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  7.010E-002  L/mol-sec
  Kb Half-Life at pH 8:     114.430  days   
  Kb Half-Life at pH 7:       3.133  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 2.762 (BCF = 577.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.8360 days (HL = 68.55 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.308 (BCF = 20.31)
   Log BAF Arnot-Gobas method (upper trophic) = 4.533 (BAF = 3.411e+004)
       log Kow used: 9.78 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       61.8  hours   (2.575 days)
    Half-Life from Model Lake :      866.7  hours   (36.11 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0175          2.61         1000       
   Water     3.87            4.32e+003    1000       
   Soil      72.1            8.64e+003    1000       
   Sediment  24              3.89e+004    0          
     Persistence Time: 6.25e+003 hr