CAS Number: 1378867-81-2
SMILES : CC(C)C1CCC(=CC1)CCC=O
CHEM   : 
MOL FOR: C12 H20 O1 
MOL WT : 180.29
------------------------------ 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) =  4.33
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  250.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0263  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  3.5  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  11.07
       log Kow used: 4.33 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.66 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aldehydes (Mono)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.28E-004  atm-m3/mole  (5.35E+001 Pa-m3/mole)
   Group Method:   1.04E-004  atm-m3/mole  (1.06E+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:  5.636E-004 atm-m3/mole  (5.711E+001 Pa-m3/mole)
      VP:   0.0263 mm Hg (source: MPBPVP)
      WS:   11.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -1.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.996
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9463
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7843  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7140
   Biowin6 (MITI Non-Linear Model):   0.8132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2915
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.43 Pa (0.0257 mm Hg)
  Log Koa (Koawin est  ): 5.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-007 
       Octanol/air (Koa) model:  2.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.16E-005 
       Mackay model           :  7E-005 
       Octanol/air (Koa) model:  1.95E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.2057 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 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):
      5.08E-005 (Junge-Pankow, Mackay avg)
      1.95E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  176.3  L/kg (MCI method)
      Log Koc:  2.246       (MCI method)
      Koc    :  1233  L/kg (Kow method)
      Log Koc:  3.091       (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 = 2.522 (BCF = 332.6 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3245 days (HL = 2.111 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.799 (BCF = 629.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.801 (BAF = 632.7)
       log Kow used: 4.33 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000104 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.929  hours
    Half-Life from Model Lake :        210  hours   (8.75 days)
 
 Removal In Wastewater Treatment:
    Total removal:              48.77  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.72  percent
    Total to Air:                2.61  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0777          0.49         1000       
   Water     24.2            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.21            3.24e+003    0          
     Persistence Time: 393 hr