CAS Num: 000109-97-7
SMILES : c1cccn1
CHEM   : 1H-Pyrrole
MOL FOR: C4 H5 N1 
MOL WT : 67.09
------------------------------ 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) =  0.88
    Log Kow (Exper. database match) =  0.75
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  126.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.1  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.35E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -23.4 deg C
    BP  (exp database):  129.7 deg C
    VP  (exp database):  8.36E+00 mm Hg (1.11E+003 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.117e+004
       log Kow used: 0.75 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.5e+004 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18152 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Pyrazoles/Pyrroles 

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.07E-006  atm-m3/mole  (9.19E-001 Pa-m3/mole)
   Group Method:   7.73E-006  atm-m3/mole  (7.84E-001 Pa-m3/mole)
   Exper Database: 1.80E-05  atm-m3/mole  (1.82E+000 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:  2.860E-005 atm-m3/mole  (2.898E+000 Pa-m3/mole)
      VP:   10.1 mm Hg (source: MPBPVP)
      WS:   3.12E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (exp database)
  Log Kaw used:  -3.133  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7156
   Biowin2 (Non-Linear Model)     :   0.8866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0509  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7509  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5454
   Biowin6 (MITI Non-Linear Model):   0.7445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  1.11E+003 Pa (8.36 mm Hg)
  Log Koa (Koawin est  ): 3.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-009 
       Octanol/air (Koa) model:  1.87E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.72E-008 
       Mackay model           :  2.15E-007 
       Octanol/air (Koa) model:  1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0000 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1.56E-007 (Junge-Pankow, Mackay avg)
      1.5E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  79.99  L/kg (MCI method)
      Log Koc:  1.903       (MCI method)
      Koc    :  4.472  L/kg (Kow method)
      Log Koc:  0.651       (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) = -0.4131 days (HL = 0.3863 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.163 (BCF = 1.456)
   Log BAF Arnot-Gobas method (upper trophic) = 0.163 (BAF = 1.456)
       log Kow used: 0.75 (expkow database)

 Volatilization from Water:
    Henry LC:  1.8E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      27.48  hours   (1.145 days)
    Half-Life from Model Lake :      368.4  hours   (15.35 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.257           2.06         1000       
   Water     28.5            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 415 hr