CAS Number: 2380-86-1
SMILES : c1cc(cc2c1ccn2)O
CHEM   : 
MOL FOR: C8 H7 N1 O1 
MOL WT : 133.15
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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 v1.68 estimate) =  1.57
    Log Kow (Exper. database match) =  1.11
       Exper. Ref:  SANGSTER (1993)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  298.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000112  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.015  (Modified Grain method)
    MP  (exp database):  107-108 deg C
    Subcooled liquid VP: 0.000714 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0952 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.829e+004
       log Kow used: 1.11 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18142 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols
       Pyrazoles/Pyrroles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.22E-011  atm-m3/mole  (9.34E-006 Pa-m3/mole)
   Group Method:   2.45E-010  atm-m3/mole  (2.48E-005 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:  5.125E-010 atm-m3/mole  (5.193E-005 Pa-m3/mole)
      VP:   0.000112 mm Hg (source: MPBPVP)
      WS:   3.83E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (exp database)
  Log Kaw used:  -8.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.534
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8000
   Biowin2 (Non-Linear Model)     :   0.8836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9613  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4213
   Biowin6 (MITI Non-Linear Model):   0.4430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4397
 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):  0.0952 Pa (0.000714 mm Hg)
  Log Koa (Koawin est  ): 9.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-005 
       Octanol/air (Koa) model:  0.000839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.0629 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00183 (Junge-Pankow, Mackay avg)
      0.0629 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1088  L/kg (MCI method)
      Log Koc:  3.037       (MCI method)
      Koc    :  50.81  L/kg (Kow method)
      Log Koc:  1.706       (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 = 0.399 (BCF = 2.508 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2561 days (HL = 0.05545 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.257 (BCF = 1.806)
   Log BAF Arnot-Gobas method (upper trophic) = 0.257 (BAF = 1.806)
       log Kow used: 1.11 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.45E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.758E+006  hours   (1.149E+005 days)
    Half-Life from Model Lake : 3.008E+007  hours   (1.253E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00414         1.28         1000       
   Water     16.5            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.627           3.24e+003    0          
     Persistence Time: 767 hr