CAS Number: 8007-06-5
SMILES : O=C(C)OC1C(C)C(CC(O)c2cocc2)(C(=O))C(CCC3O)C(C3(C)O)C1C
CHEM   : Oils, cascarilla
MOL FOR: C22 H32 O7 
MOL WT : 408.50
------------------------------ 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) =  1.69
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  513.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-014  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.17E-011  (Modified Grain method)
    MP  (exp database):  205 deg C
    Subcooled liquid VP: 7.05E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 9.4E-010 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  96.99
       log Kow used: 1.69 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6718.3 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
       Esters
       Benzyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.53E-015  atm-m3/mole  (6.62E-010 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:  4.860E-016 atm-m3/mole  (4.925E-011 Pa-m3/mole)
      VP:   8.77E-014 mm Hg (source: MPBPVP)
      WS:   97 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -12.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.264
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9615
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8896
   Biowin6 (MITI Non-Linear Model):   0.3906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1787
 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):  9.4E-010 Pa (7.05E-012 mm Hg)
  Log Koa (Koawin est  ): 14.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E+003 
       Octanol/air (Koa) model:  45.1 
   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 = 205.0900 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 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    :  134.8  L/kg (MCI method)
      Log Koc:  2.130       (MCI method)
      Koc    :  5.522  L/kg (Kow method)
      Log Koc:  0.742       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.529 (BCF = 3.381 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3985 days (HL = 0.03995 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.559 (BCF = 3.625)
   Log BAF Arnot-Gobas method (upper trophic) = 0.559 (BAF = 3.625)
       log Kow used: 1.69 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+011  hours   (7.551E+009 days)
    Half-Life from Model Lake : 1.977E+012  hours   (8.237E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00599         1.25         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.54e+003 hr