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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