CAS Number: 497-76-7
SMILES : O1C(CO)C(O)C(O)C(O)C1Oc2ccc(O)cc2
CHEM   : Arbutin
MOL FOR: C12 H16 O7 
MOL WT : 272.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.98
    Log Kow (Exper. database match) =  -1.35
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  472.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.07E-010  (Modified Grain method)
    MP  (exp database):  199.5 deg C
    Subcooled liquid VP: 1.6E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 2.13E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.591e+005
       log Kow used: -1.35 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.20E-019  atm-m3/mole  (1.21E-014 Pa-m3/mole)
   Group Method:   2.39E-027  atm-m3/mole  (2.42E-022 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  8.591E-019 atm-m3/mole  (8.705E-014 Pa-m3/mole)
      VP:   2.3E-012 mm Hg (source: MPBPVP)
      WS:   9.59E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (exp database)
  Log Kaw used:  -17.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.959
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1532
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2270  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0798  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9522
   Biowin6 (MITI Non-Linear Model):   0.6568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2101
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 15.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  2.23E+003 
   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 =  91.0042 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  10.49  L/kg (MCI method)
      Log Koc:  1.021       (MCI method)
      Koc    :  0.3074  L/kg (Kow method)
      Log Koc:  -0.512      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.7367 days (HL = 0.001833 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8939)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8939)
       log Kow used: -1.35 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.051E+015  hours   (3.354E+014 days)
    Half-Life from Model Lake : 8.782E+016  hours   (3.659E+015 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.87e-008       2.82         1000       
   Water     30.3            360          1000       
   Soil      69.6            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 642 hr