CAS Number: 13788-32-4
SMILES : c1cn(c(c1)C(=O))Cc2ccco2
CHEM   : 1-(furan-2-ylmethyl)pyrrole-2-carbaldehyde
MOL FOR: C10 H9 N1 O2 
MOL WT : 175.19
------------------------------ 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) =  2.22
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  285.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00154  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.205  (Modified Grain method)
    Subcooled liquid VP: 0.00431 mm Hg (25 deg C, Mod-Grain method)
                       : 0.575 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  737.2
       log Kow used: 2.22 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2559.3 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
       Pyrazoles/Pyrroles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.89E-008  atm-m3/mole  (3.94E-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:  4.815E-007 atm-m3/mole  (4.879E-002 Pa-m3/mole)
      VP:   0.00154 mm Hg (source: MPBPVP)
      WS:   737 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -5.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.019
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9488
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8343  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7916  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5960
   Biowin6 (MITI Non-Linear Model):   0.6917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3787
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 8.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  2.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.00205 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.2430 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000303 (Junge-Pankow, Mackay avg)
      0.00205 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  214  L/kg (MCI method)
      Log Koc:  2.330       (MCI method)
      Koc    :  83.9  L/kg (Kow method)
      Log Koc:  1.924       (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 = 1.132 (BCF = 13.56 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1526 days (HL = 0.7037 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.234 (BCF = 17.13)
   Log BAF Arnot-Gobas method (upper trophic) = 1.234 (BAF = 17.13)
       log Kow used: 2.22 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.992E+004  hours   (830.1 days)
    Half-Life from Model Lake : 2.174E+005  hours   (9060 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.126           1.47         1000       
   Water     24.8            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.249           3.24e+003    0          
     Persistence Time: 488 hr