CAS Num: 000127-40-2
SMILES : OC(C=C(C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=C(CC(O)C1)C)C1(C)C)C)C)C)C
         )C2(C)C)C)C2
CHEM   : .beta.,.epsilon.-Carotene-3,3'-diol, (3R,3'R,6'R)-
MOL FOR: C40 H56 O2 
MOL WT : 568.89
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  14.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  653.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-018  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.31E-015  (Modified Grain method)
    MP  (exp database):  196 deg C
    Subcooled liquid VP: 6.16E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 8.22E-014 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.631e-011
       log Kow used: 14.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7378e-006 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.48E-004  atm-m3/mole  (1.50E+001 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:  1.301E-007 atm-m3/mole  (1.319E-002 Pa-m3/mole)
      VP:   9.79E-018 mm Hg (source: MPBPVP)
      WS:   5.63E-011 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.82  (KowWin est)
  Log Kaw used:  -2.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4263
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8377  (months      )
   Biowin4 (Primary Survey Model) :   2.9790  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3293
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7071
 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):  8.21E-014 Pa (6.16E-016 mm Hg)
  Log Koa (Koawin est  ): 17.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E+007 
       Octanol/air (Koa) model:  2.68E+004 
   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 = 683.9496 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 689.4406 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   11.260 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   11.170 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    95.233757 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    95.321259 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    17.328 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    17.312 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.522E+008  L/kg (MCI method)
      Log Koc:  8.182       (MCI method)
      Koc    :  1.993E+008  L/kg (Kow method)
      Log Koc:  8.300       (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 v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 5.1002 days (HL = 1.26e+005 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8943)
   Log BAF Arnot-Gobas method (upper trophic) = 0.867 (BAF = 7.367)
       log Kow used: 14.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.000148 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.87  hours
    Half-Life from Model Lake :      329.5  hours   (13.73 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0048          0.163        1000       
   Water     13.9            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.00514         1.3e+004     0          
     Persistence Time: 1.62e+003 hr