CAS Number: 26927-90-2
SMILES : CC12CCC(C1(C)C)CC2OC(=O)c3ccccc3
CHEM   : [(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] benzoate
MOL FOR: C17 H22 O2 
MOL WT : 258.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  5.31
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  325.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0125  (Modified Grain method)
    Subcooled liquid VP: 0.000509 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0678 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6179
       log Kow used: 5.31 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94339 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.64E-005  atm-m3/mole  (8.76E+000 Pa-m3/mole)
   Group Method:   1.47E-005  atm-m3/mole  (1.49E+000 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:  5.172E-005 atm-m3/mole  (5.240E+000 Pa-m3/mole)
      VP:   9.4E-005 mm Hg (source: MPBPVP)
      WS:   0.618 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -2.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.762
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5590
   Biowin2 (Non-Linear Model)     :   0.8547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5489
   Biowin6 (MITI Non-Linear Model):   0.3591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4393
 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):  0.0679 Pa (0.000509 mm Hg)
  Log Koa (Koawin est  ): 7.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42E-005 
       Octanol/air (Koa) model:  1.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00159 
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  0.00113 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4765 E-12 cm3/molecule-sec
      Half-Life =     1.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00256 (Junge-Pankow, Mackay avg)
      0.00113 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  9292  L/kg (MCI method)
      Log Koc:  3.968       (MCI method)
      Koc    :  6261  L/kg (Kow method)
      Log Koc:  3.797       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 3.172 (BCF = 1485 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0735 days (HL = 1.184 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.670 (BCF = 468.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.677 (BAF = 475.3)
       log Kow used: 5.31 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      65.66  hours   (2.736 days)
    Half-Life from Model Lake :      851.1  hours   (35.46 days)
 
 Removal In Wastewater Treatment:
    Total removal:              85.39  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.58  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.863           27.1         1000       
   Water     15.1            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  8.07            8.1e+003     0          
     Persistence Time: 1.14e+003 hr