CAS Number: 119139-54-7
SMILES : O=C2C(=C(O)c1c(c(c(cc1)C)CCCC(C)C)C2(=O))C(C)C
CHEM   : 
MOL FOR: C20 H26 O3 
MOL WT : 314.43
------------------------------ 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) =  6.16
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  458.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.3E-009  (Modified Grain method)
    Subcooled liquid VP: 3.42E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 4.56E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.05574
       log Kow used: 6.16 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0097442 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.68E-011  atm-m3/mole  (1.71E-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:  5.181E-010 atm-m3/mole  (5.249E-005 Pa-m3/mole)
      VP:   6.98E-011 mm Hg (source: MPBPVP)
      WS:   0.0557 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.323
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8659
   Biowin2 (Non-Linear Model)     :   0.6933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0608
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3136
 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):  4.56E-007 Pa (3.42E-009 mm Hg)
  Log Koa (Koawin est  ): 15.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58 
       Octanol/air (Koa) model:  516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8365 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.429 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.997 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  47.58  L/kg (MCI method)
      Log Koc:  1.677       (MCI method)
      Koc    :  2900  L/kg (Kow method)
      Log Koc:  3.462       (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 = 3.730 (BCF = 5365 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6688 days (HL = 4.665 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.153 (BCF = 1423)
   Log BAF Arnot-Gobas method (upper trophic) = 3.533 (BAF = 3412)
       log Kow used: 6.16 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.18E+007  hours   (2.575E+006 days)
    Half-Life from Model Lake : 6.741E+008  hours   (2.809E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.03            1.42         1000       
   Water     24.6            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0959          8.1e+003     0          
     Persistence Time: 1.14e+003 hr