CAS Number: 35825-57-1
SMILES : O=C2c1c4c(ccc1C=3OCC(C=3C2(=O))C)C(C)(C)CCC4
CHEM   : 
MOL FOR: C19 H20 O3 
MOL WT : 296.37
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  5.14
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  420.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 2.64E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000352 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.5213
       log Kow used: 5.14 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09216 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   Incomplete
   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:  6.373E-008 atm-m3/mole  (6.458E-003 Pa-m3/mole)
      VP:   8.52E-008 mm Hg (source: MPBPVP)
      WS:   0.521 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1298
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2486  (months      )
   Biowin4 (Primary Survey Model) :   3.1884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0669
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6274
 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):  0.000352 Pa (2.64E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00852 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  not available
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4509 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.32 (Junge-Pankow, Mackay avg)
      not available (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  29.26  L/kg (MCI method)
      Log Koc:  1.466       (MCI method)
      Koc    :  1656  L/kg (Kow method)
      Log Koc:  3.219       (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 = 3.061 (BCF = 1151 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0106 days (HL = 1.025 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.612 (BCF = 408.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.615 (BAF = 412.1)
       log Kow used: 5.14 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.37E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.582E+004  hours   (659 days)
    Half-Life from Model Lake : 1.727E+005  hours   (7195 days)
 
 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.277           12.6         1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.26e+003 hr