CAS Number: 121541-07-9
SMILES : CC=C(C)C(=O)OC1CC2(C(O2)CC(C(=CC3C1C(=C)C(=O)O3)CO)O)C
CHEM   : 
MOL FOR: C20 H26 O7 
MOL WT : 378.43
------------------------------ 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) =  0.89
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  520.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.49E-011  (Modified Grain method)
    Subcooled liquid VP: 1.34E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 1.79E-009 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  727
       log Kow used: 0.89 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5907.7 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Acrylates
       Epoxides, mono
       Methacrylates
       Vinyl/Allyl Alcohols
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.52E-015  atm-m3/mole  (2.55E-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:  7.671E-017 atm-m3/mole  (7.773E-012 Pa-m3/mole)
      VP:   1.12E-013 mm Hg (source: MPBPVP)
      WS:   727 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -12.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.877
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.9467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8554  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8422
   Biowin6 (MITI Non-Linear Model):   0.3145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3042
 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):  1.79E-009 Pa (1.34E-011 mm Hg)
  Log Koa (Koawin est  ): 13.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+003 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.4245 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.531250 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     32.024 Min
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.999 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  13.08  L/kg (MCI method)
      Log Koc:  1.117       (MCI method)
      Koc    :  2.359  L/kg (Kow method)
      Log Koc:  0.373       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.790E-005  L/mol-sec
  Kb Half-Life at pH 8:     379.308  years  
  Kb Half-Life at pH 7:    3793.079  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
  Total Ka (acid-catalyzed) at 25 deg C :  2.416E+000  L/mol-sec
  Ka Half-Life at pH 7:      33.203  days   
    (Total Ka applies to epoxide(s) only)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.1426 days (HL = 0.007201 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.028 (BCF = 1.067)
   Log BAF Arnot-Gobas method (upper trophic) = 0.028 (BAF = 1.067)
       log Kow used: 0.89 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.52E+011  hours   (1.883E+010 days)
    Half-Life from Model Lake : 4.931E+012  hours   (2.054E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00249         0.398        1000       
   Water     33.5            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.12e+003 hr