CAS Number: 77311-07-0
SMILES : CC(=O)c1ncco1
CHEM   : 1-(1,3-oxazol-2-yl)ethanone
MOL FOR: C5 H5 N1 O2 
MOL WT : 111.10
------------------------------ 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) =  -0.35
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  163.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  287  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.157e+005
       log Kow used: -0.35 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5251e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.28E-008  atm-m3/mole  (1.30E-003 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:  1.457E-006 atm-m3/mole  (1.476E-001 Pa-m3/mole)
      VP:   2.15 mm Hg (source: MPBPVP)
      WS:   2.16E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.931
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7015
   Biowin2 (Non-Linear Model)     :   0.7267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5162
   Biowin6 (MITI Non-Linear Model):   0.6014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1738
 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):  261 Pa (1.96 mm Hg)
  Log Koa (Koawin est  ): 5.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  2.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-007 
       Mackay model           :  9.18E-007 
       Octanol/air (Koa) model:  1.68E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3975 E-12 cm3/molecule-sec
      Half-Life =     1.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      6.67E-007 (Junge-Pankow, Mackay avg)
      1.68E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  28.45  L/kg (MCI method)
      Log Koc:  1.454       (MCI method)
      Koc    :  8.455  L/kg (Kow method)
      Log Koc:  0.927       (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 v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3325 days (HL = 0.0465 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.034 (BCF = 0.9239)
   Log BAF Arnot-Gobas method (upper trophic) = -0.034 (BAF = 0.9239)
       log Kow used: -0.35 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.821E+004  hours   (2009 days)
    Half-Life from Model Lake : 5.261E+005  hours   (2.192E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.228           30.6         1000       
   Water     25.5            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.0768          3.24e+003    0          
     Persistence Time: 652 hr