CAS Num: 002167-14-8
SMILES : O=Cc1cccn1CC
CHEM   : 1H-PYRROLE-2-CARBOXALDEHYDE, 1-ETHYL-
MOL FOR: C7 H9 N1 O1 
MOL WT : 123.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  205.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.275  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  36.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3927
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13019 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 :   6.41E-007  atm-m3/mole  (6.49E-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:  1.135E-005 atm-m3/mole  (1.150E+000 Pa-m3/mole)
      VP:   0.275 mm Hg (source: MPBPVP)
      WS:   3.93E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -4.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9735
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9493  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8667  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8316
   Biowin6 (MITI Non-Linear Model):   0.9258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6188
 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):  33.6 Pa (0.252 mm Hg)
  Log Koa (Koawin est  ): 6.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-008 
       Octanol/air (Koa) model:  4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-006 
       Mackay model           :  7.14E-006 
       Octanol/air (Koa) model:  3.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7739 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      5.18E-006 (Junge-Pankow, Mackay avg)
      3.2E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  19  L/kg (MCI method)
      Log Koc:  1.279       (MCI method)
      Koc    :  39.58  L/kg (Kow method)
      Log Koc:  1.597       (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 = 0.745 (BCF = 5.564 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0356 days (HL = 0.9212 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.727 (BCF = 5.329)
   Log BAF Arnot-Gobas method (upper trophic) = 0.727 (BAF = 5.33)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1015  hours   (42.28 days)
    Half-Life from Model Lake : 1.116E+004  hours   (465.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.415           3.48         1000       
   Water     36.1            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0948          3.24e+003    0          
     Persistence Time: 394 hr