CAS Number: 169626-12-4
SMILES : CN1CCc2cc(c(cc2C1)Oc3c4C(N(CCc4cc(c3O)OC)C)C(c5cc(c(cc5)O)O)O)OC
CHEM   : 
MOL FOR: C29 H34 N2 O7 
MOL WT : 522.60
------------------------------ 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) =  2.19
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  692.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-019  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.75E-017  (Modified Grain method)
    Subcooled liquid VP: 1.66E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 2.21E-014 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  265.7
       log Kow used: 2.19 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  531.37 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols
       Phenols, Poly 
       Phenol Amines 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.29E-031  atm-m3/mole  (1.31E-026 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:  3.416E-022 atm-m3/mole  (3.461E-017 Pa-m3/mole)
      VP:   1.32E-019 mm Hg (source: MPBPVP)
      WS:   266 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -29.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.468
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0995
   Biowin2 (Non-Linear Model)     :   0.9471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5397  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8606  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1690
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7203
 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):  2.21E-014 Pa (1.66E-016 mm Hg)
  Log Koa (Koawin est  ): 31.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+008 
       Octanol/air (Koa) model:  7.21E+018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 399.6440 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.270 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  7.085E+005  L/kg (MCI method)
      Log Koc:  5.850       (MCI method)
      Koc    :  160.9  L/kg (Kow method)
      Log Koc:  2.207       (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 = 0.859 (BCF = 7.221 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -4.5531 days (HL = 2.799e-005 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.477 (BCF = 3)
   Log BAF Arnot-Gobas method (upper trophic) = 0.477 (BAF = 3)
       log Kow used: 2.19 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.29E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+028  hours   (4.323E+026 days)
    Half-Life from Model Lake : 1.132E+029  hours   (4.716E+027 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.57e-015       0.642        1000       
   Water     0.939           4.32e+003    1000       
   Soil      57.3            8.64e+003    1000       
   Sediment  41.8            3.89e+004    0          
     Persistence Time: 1.38e+004 hr