CAS Number: 71339-34-9
SMILES : CC(=CCOc1c2C=CC(=O)Oc2cc3c1cco3)CCC(C(C)(C)O)O
CHEM   : 
MOL FOR: C21 H24 O6 
MOL WT : 372.42
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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 v1.68 estimate) =  3.69
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  532.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-014  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.78E-012  (Modified Grain method)
    Subcooled liquid VP: 5.41E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 7.21E-010 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.179
       log Kow used: 3.69 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.735 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.12E-013  atm-m3/mole  (7.21E-008 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:  5.534E-015 atm-m3/mole  (5.607E-010 Pa-m3/mole)
      VP:   3.59E-014 mm Hg (source: MPBPVP)
      WS:   3.18 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -10.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.226
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8511
   Biowin2 (Non-Linear Model)     :   0.9690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5139
   Biowin6 (MITI Non-Linear Model):   0.2041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1510
 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):  7.21E-010 Pa (5.41E-012 mm Hg)
  Log Koa (Koawin est  ): 14.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E+003 
       Octanol/air (Koa) model:  41.3 
   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 = 233.8965 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 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    :  432.6  L/kg (MCI method)
      Log Koc:  2.636       (MCI method)
      Koc    :  136  L/kg (Kow method)
      Log Koc:  2.134       (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 v3.01):
   Log BCF from regression-based method = 1.848 (BCF = 70.44 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1220 days (HL = 0.07551 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.487 (BCF = 30.71)
   Log BAF Arnot-Gobas method (upper trophic) = 1.487 (BAF = 30.71)
       log Kow used: 3.69 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.587E+009  hours   (6.612E+007 days)
    Half-Life from Model Lake : 1.731E+010  hours   (7.213E+008 days)
 
 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0176          0.392        1000       
   Water     19.2            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.461           8.1e+003     0          
     Persistence Time: 1.04e+003 hr