CAS Number: 53003-10-4
SMILES : C1(C(C)C(O)C(C)C(=O)(C(CC)C2OC3(C=CC(O)C4(OC(C5OC(C)C(CC)(O)CC5)(C)CC
         4)O3)C(C)CC2C))OC(C(C(=O)(O))CC)CCC1C
CHEM   : Salinomycin
MOL FOR: C42 H70 O11 
MOL WT : 751.02
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  8.53
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  808.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-023  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.49E-021  (Modified Grain method)
    MP  (exp database):  113 deg C
    Subcooled liquid VP: 4.69E-022 mm Hg (25 deg C, Mod-Grain method)
                       : 6.25E-020 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.079e-006
       log Kow used: 8.53 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33248 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ethers-acid
       Vinyl/Allyl Alcohols-acid
       a-,b-Ketone alcohol-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.21E-025  atm-m3/mole  (4.27E-020 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:  3.028E-017 atm-m3/mole  (3.068E-012 Pa-m3/mole)
      VP:   6.37E-023 mm Hg (source: MPBPVP)
      WS:   2.08E-006 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.53  (KowWin est)
  Log Kaw used:  -22.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.294
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6855
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3098  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7240  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4617
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9058
 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):  6.25E-020 Pa (4.69E-022 mm Hg)
  Log Koa (Koawin est  ): 31.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E+013 
       Octanol/air (Koa) model:  4.83E+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 = 351.3649 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.918 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  6052  L/kg (MCI method)
      Log Koc:  3.782       (MCI method)
      Koc    :  6218  L/kg (Kow method)
      Log Koc:  3.794       (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 = 1.000 (BCF = 10 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.1945 days (HL = 15.65 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.943 (BCF = 87.6)
   Log BAF Arnot-Gobas method (upper trophic) = 4.383 (BAF = 2.413e+004)
       log Kow used: 8.53 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.21E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.811E+021  hours   (1.588E+020 days)
    Half-Life from Model Lake : 4.158E+022  hours   (1.732E+021 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       6.16e-006       0.709        1000       
   Water     4.07            4.32e+003    1000       
   Soil      95.8            8.64e+003    1000       
   Sediment  0.153           3.89e+004    0          
     Persistence Time: 8.06e+003 hr