CAS Number: 50354-06-8
SMILES : CC=Cc1cc2c(c(c1)OC)OC(C2C)c3cc4c(c(c3)OC)OCO4
CHEM   : 
MOL FOR: C21 H22 O5 
MOL WT : 354.41
------------------------------ 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) =  6.10
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  450.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.26E-006  (Modified Grain method)
    Subcooled liquid VP: 4.67E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 6.23E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.03605
       log Kow used: 6.10 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00095005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Benzodioxoles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.43E-011  atm-m3/mole  (5.51E-006 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:  1.224E-007 atm-m3/mole  (1.240E-002 Pa-m3/mole)
      VP:   9.46E-009 mm Hg (source: MPBPVP)
      WS:   0.036 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -8.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.754
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2930
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0505  (months      )
   Biowin4 (Primary Survey Model) :   3.6535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6810
   Biowin6 (MITI Non-Linear Model):   0.5706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7108
 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):  6.23E-005 Pa (4.67E-007 mm Hg)
  Log Koa (Koawin est  ): 14.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0482 
       Octanol/air (Koa) model:  139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.3932 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 278.9932 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.376 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.603 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.715 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6.903E+005  L/kg (MCI method)
      Log Koc:  5.839       (MCI method)
      Koc    :  2.577E+004  L/kg (Kow method)
      Log Koc:  4.411       (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 = 3.691 (BCF = 4910 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.8133 days (HL = 6.506 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.298 (BCF = 1986)
   Log BAF Arnot-Gobas method (upper trophic) = 3.807 (BAF = 6412)
       log Kow used: 6.10 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+007  hours   (8.458E+005 days)
    Half-Life from Model Lake : 2.214E+008  hours   (9.227E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.000428        0.766        1000       
   Water     1.95            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  51.4            1.3e+004     0          
     Persistence Time: 5.47e+003 hr