CAS Number: 92-13-7
SMILES : O=C(OCC1Cc(n(cn2)C)c2)C1CC
CHEM   : 2(3H)-Furanone, 3-ethyldihydro-4- (1-methyl-1H-imidazol-5-yl)methyl -
         , (3S-cis)-
MOL FOR: C11 H16 N2 O2 
MOL WT : 208.26
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  0.24
    Log Kow (Exper. database match) =  0.12
       Exper. Ref:  SANGSTER (1993)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  385.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00203  (Modified Grain method)
    MP  (exp database):  34 deg C
    BP  (exp database):  260 @ 5 mm Hg deg C
    Subcooled liquid VP: 1.83E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00244 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.133e+004
       log Kow used: 0.12 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.33 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Imidazoles
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.88E-007  atm-m3/mole  (2.92E-002 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:  1.329E-010 atm-m3/mole  (1.347E-005 Pa-m3/mole)
      VP:   1.52E-005 mm Hg (source: MPBPVP)
      WS:   3.13E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (exp database)
  Log Kaw used:  -4.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.049
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8772
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8043  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4919
   Biowin6 (MITI Non-Linear Model):   0.3825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5210
 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):  0.00244 Pa (1.83E-005 mm Hg)
  Log Koa (Koawin est  ): 5.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  2.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0425 
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  2.2E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1246 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.066 (Junge-Pankow, Mackay avg)
      2.2E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  295.1  L/kg (MCI method)
      Log Koc:  2.470       (MCI method)
      Koc    :  21.1  L/kg (Kow method)
      Log Koc:  1.324       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.7846 days (HL = 0.01642 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.023 (BCF = 0.9485)
   Log BAF Arnot-Gobas method (upper trophic) = -0.023 (BAF = 0.9485)
       log Kow used: 0.12 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2935  hours   (122.3 days)
    Half-Life from Model Lake : 3.214E+004  hours   (1339 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.259           2.67         1000       
   Water     25.5            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.328           3.24e+003    0          
     Persistence Time: 464 hr