CAS Number: 97073-09-1
SMILES : C1Cc2ccc(n2C1)C(=O)CCO
CHEM   : 
MOL FOR: C10 H13 N1 O2 
MOL WT : 179.22
------------------------------ 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) =  1.06
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  315.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00143  (Modified Grain method)
    Subcooled liquid VP: 4.87E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00649 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  6923
       log Kow used: 1.06 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5627e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Ketone alcohols
       Pyrazoles/Pyrroles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.11E-011  atm-m3/mole  (1.12E-006 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:  3.645E-010 atm-m3/mole  (3.693E-005 Pa-m3/mole)
      VP:   1.07E-005 mm Hg (source: MPBPVP)
      WS:   6.92E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.403
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8825
   Biowin2 (Non-Linear Model)     :   0.8463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8658  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5569
   Biowin6 (MITI Non-Linear Model):   0.6541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0763
 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):  0.00649 Pa (4.87E-005 mm Hg)
  Log Koa (Koawin est  ): 10.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000462 
       Octanol/air (Koa) model:  0.00621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0164 
       Mackay model           :  0.0356 
       Octanol/air (Koa) model:  0.332 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.1255 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.026 (Junge-Pankow, Mackay avg)
      0.332 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  28.21  L/kg (MCI method)
      Log Koc:  1.450       (MCI method)
      Koc    :  19.75  L/kg (Kow method)
      Log Koc:  1.296       (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 = -0.475 (BCF = 0.335 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6499 days (HL = 0.2239 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.297 (BCF = 1.983)
   Log BAF Arnot-Gobas method (upper trophic) = 0.297 (BAF = 1.983)
       log Kow used: 1.06 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.061E+007  hours   (2.942E+006 days)
    Half-Life from Model Lake : 7.703E+008  hours   (3.21E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000223        1.19         1000       
   Water     24.7            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 690 hr