CAS Number: 25488-33-9
SMILES : Cc1c2c(c3c(c1)c4ccccc4N3)C5CC(O2)(CCC5C(=C)C)C
CHEM   : 
MOL FOR: C23 H25 N1 O1 
MOL WT : 331.46
------------------------------ 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) =  7.49
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  452.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.08E-006  (Modified Grain method)
    Subcooled liquid VP: 4.36E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 5.81E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.0002492
       log Kow used: 7.49 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00059327 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.35E-008  atm-m3/mole  (4.41E-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:  1.414E-005 atm-m3/mole  (1.433E+000 Pa-m3/mole)
      VP:   8.08E-009 mm Hg (source: MPBPVP)
      WS:   0.000249 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -5.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.240
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4133
   Biowin2 (Non-Linear Model)     :   0.1272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9118  (months      )
   Biowin4 (Primary Survey Model) :   3.0478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0112
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1550
 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):  5.81E-005 Pa (4.36E-007 mm Hg)
  Log Koa (Koawin est  ): 13.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  4.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.997 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9030 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.728 (Junge-Pankow, Mackay avg)
      0.997 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.3E+005  L/kg (MCI method)
      Log Koc:  5.114       (MCI method)
      Koc    :  1.204E+005  L/kg (Kow method)
      Log Koc:  5.081       (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 = 3.884 (BCF = 7651 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2028 days (HL = 0.6269 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.554 (BCF = 35.78)
   Log BAF Arnot-Gobas method (upper trophic) = 1.688 (BAF = 48.8)
       log Kow used: 7.49 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.451E+004  hours   (1021 days)
    Half-Life from Model Lake : 2.675E+005  hours   (1.115E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0225          1.2          1000       
   Water     8.03            1.44e+003    1000       
   Soil      61.5            2.88e+003    1000       
   Sediment  30.5            1.3e+004     0          
     Persistence Time: 2.37e+003 hr