CAS Number: 77794-65-1
SMILES : CC1=CCCC2(C(C(c3c(c(c(c(c3O2)C(=O))O)C(=O))O)CC(C)C)C4C(C4(C)C)CC1)C
CHEM   : 
MOL FOR: C28 H38 O5 
MOL WT : 454.61
------------------------------ 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) =  10.84
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  566.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-014  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.55E-012  (Modified Grain method)
    Subcooled liquid VP: 6.23E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 8.3E-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):  2.939e-006
       log Kow used: 10.84 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034088 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aldehydes (Poly)
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.47E-010  atm-m3/mole  (5.55E-005 Pa-m3/mole)
   Group Method:   1.12E-015  atm-m3/mole  (1.13E-010 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  5.434E-009 atm-m3/mole  (5.506E-004 Pa-m3/mole)
      VP:   2.67E-014 mm Hg (source: MPBPVP)
      WS:   2.94E-006 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.84  (KowWin est)
  Log Kaw used:  -7.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.490
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1507
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7947  (months      )
   Biowin4 (Primary Survey Model) :   3.3662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7553
   Biowin6 (MITI Non-Linear Model):   0.3277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3817
 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):  8.31E-010 Pa (6.23E-012 mm Hg)
  Log Koa (Koawin est  ): 18.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+003 
       Octanol/air (Koa) model:  7.59E+005 
   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 = 147.0999 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.841E+004  L/kg (MCI method)
      Log Koc:  4.584       (MCI method)
      Koc    :  7.113E+006  L/kg (Kow method)
      Log Koc:  6.852       (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 = 2.243 (BCF = 175.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6871 days (HL = 4.865 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.014 (BCF = 1.032)
   Log BAF Arnot-Gobas method (upper trophic) = 0.850 (BAF = 7.082)
       log Kow used: 10.84 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.282E+006  hours   (9.509E+004 days)
    Half-Life from Model Lake :  2.49E+007  hours   (1.037E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0134          0.468        1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.0122          1.3e+004     0          
     Persistence Time: 1.63e+003 hr