CAS Number: 20745-29-3
SMILES : CC(=O)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O
CHEM   : 
MOL FOR: C21 H34 O3 
MOL WT : 334.50
------------------------------ 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) =  2.84
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  432.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.2E-008  (Modified Grain method)
    Subcooled liquid VP: 7.98E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 1.06E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  28.68
       log Kow used: 2.84 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1364.5 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Ketone alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.11E-010  atm-m3/mole  (4.16E-005 Pa-m3/mole)
   Group Method:   5.87E-015  atm-m3/mole  (5.95E-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:  3.683E-012 atm-m3/mole  (3.732E-007 Pa-m3/mole)
      VP:   2.4E-010 mm Hg (source: MPBPVP)
      WS:   28.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -7.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.615
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5447
   Biowin2 (Non-Linear Model)     :   0.0321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3332  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5384
   Biowin6 (MITI Non-Linear Model):   0.0797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8814
 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):  1.06E-006 Pa (7.98E-009 mm Hg)
  Log Koa (Koawin est  ): 10.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.447 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1802 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.993 (Junge-Pankow, Mackay avg)
      0.447 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  513.2  L/kg (MCI method)
      Log Koc:  2.710       (MCI method)
      Koc    :  73.91  L/kg (Kow method)
      Log Koc:  1.869       (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 = 1.543 (BCF = 34.88 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0351 days (HL = 1.084 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.804 (BCF = 63.68)
   Log BAF Arnot-Gobas method (upper trophic) = 1.804 (BAF = 63.68)
       log Kow used: 2.84 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.605E+006  hours   (1.086E+005 days)
    Half-Life from Model Lake : 2.842E+007  hours   (1.184E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.11            4.49         1000       
   Water     16.2            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.46            8.1e+003     0          
     Persistence Time: 1.27e+003 hr