CAS Number: 306951-07-5
SMILES : Cc1c(cc2c(c1)OC3(CCC2(C3(C)C)C)O)O
CHEM   : 
MOL FOR: C15 H20 O3 
MOL WT : 248.32
------------------------------ 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) =  3.97
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  356.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.75E-005  (Modified Grain method)
    Subcooled liquid VP: 3.29E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000438 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  119.9
       log Kow used: 3.97 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  314.74 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.57E-012  atm-m3/mole  (1.59E-007 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:  5.614E-010 atm-m3/mole  (5.688E-005 Pa-m3/mole)
      VP:   2.06E-007 mm Hg (source: MPBPVP)
      WS:   120 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -10.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.163
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3799
   Biowin2 (Non-Linear Model)     :   0.1242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9375  (months      )
   Biowin4 (Primary Survey Model) :   3.0774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5343
   Biowin6 (MITI Non-Linear Model):   0.3644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9492
 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):  0.000439 Pa (3.29E-006 mm Hg)
  Log Koa (Koawin est  ): 14.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00684 
       Octanol/air (Koa) model:  35.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.198 
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2529 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.276 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  612.5  L/kg (MCI method)
      Log Koc:  2.787       (MCI method)
      Koc    :  855.8  L/kg (Kow method)
      Log Koc:  2.932       (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 = 2.289 (BCF = 194.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7684 days (HL = 0.1704 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.832 (BCF = 67.98)
   Log BAF Arnot-Gobas method (upper trophic) = 1.832 (BAF = 67.99)
       log Kow used: 3.97 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.877E+008  hours   (2.449E+007 days)
    Half-Life from Model Lake : 6.411E+009  hours   (2.671E+008 days)
 
 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       1.01e-005       3.12         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.381           1.3e+004     0          
     Persistence Time: 2.75e+003 hr