CAS Number: 16933-18-9
SMILES : CC1(C2CC3C1(C3C2)C)CCC=O
CHEM   : 
MOL FOR: C12 H18 O1 
MOL WT : 178.28
------------------------------ 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) =  3.62
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  229.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0509  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.78  (Modified Grain method)
    Subcooled liquid VP: 0.077 mm Hg (25 deg C, Mod-Grain method)
                       : 10.3 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  45.2
       log Kow used: 3.62 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.767 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aldehydes (Mono)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.89E-005  atm-m3/mole  (1.00E+001 Pa-m3/mole)
   Group Method:   7.22E-006  atm-m3/mole  (7.31E-001 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:  2.642E-004 atm-m3/mole  (2.677E+001 Pa-m3/mole)
      VP:   0.0509 mm Hg (source: MPBPVP)
      WS:   45.2 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -2.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.013
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5794
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9048
   Biowin6 (MITI Non-Linear Model):   0.8702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0614
 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):  10.3 Pa (0.077 mm Hg)
  Log Koa (Koawin est  ): 6.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-007 
       Octanol/air (Koa) model:  2.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-005 
       Mackay model           :  2.34E-005 
       Octanol/air (Koa) model:  2.02E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4741 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.7E-005 (Junge-Pankow, Mackay avg)
      2.02E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  157.6  L/kg (MCI method)
      Log Koc:  2.197       (MCI method)
      Koc    :  499.1  L/kg (Kow method)
      Log Koc:  2.698       (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 = 2.058 (BCF = 114.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1855 days (HL = 1.533 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.419 (BCF = 262.6)
   Log BAF Arnot-Gobas method (upper trophic) = 2.419 (BAF = 262.7)
       log Kow used: 3.62 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.22E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      109.6  hours   (4.568 days)
    Half-Life from Model Lake :       1308  hours   (54.5 days)
 
 Removal In Wastewater Treatment:
    Total removal:              16.38  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.82  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.43            8.71         1000       
   Water     22.1            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.212           8.1e+003     0          
     Persistence Time: 931 hr