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CAS Number: 432-70-2
SMILES : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C
)C)C
CHEM : alpha-carotene
MOL FOR: C40 H56
MOL WT : 536.89
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 17.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 580.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 233.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.81E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.42E-009 (Modified Grain method)
MP (exp database): 187.5 deg C
Subcooled liquid VP: 9.09E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.21E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.384e-013
log Kow used: 17.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3689e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E+002 atm-m3/mole (1.12E+007 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: 9.239E+001 atm-m3/mole (9.361E+006 Pa-m3/mole)
VP: 1.81E-011 mm Hg (source: MPBPVP)
WS: 1.38E-013 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 17.49 (KowWin est)
Log Kaw used: 3.657 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.833
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1241
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5885 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7663 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5419
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2916
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2415
BioHC Half-Life (days) : 17.4377
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.21E-007 Pa (9.09E-010 mm Hg)
Log Koa (Koawin est ): 13.833
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 24.8
Octanol/air (Koa) model: 16.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 730.1332 E-12 cm3/molecule-sec
Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.548 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 93.017502 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 17.741 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 10.408 (MCI method)
Koc : 1.511E+015 L/kg (Kow method)
Log Koc: 15.179 (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) = 6.2934 days (HL = 1.965e+006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9069)
log Kow used: 17.49 (estimated)
Volatilization from Water:
Henry LC: 111 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.364 hours
Half-Life from Model Lake : 220.1 hours (9.17 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 0.00179 0.161 1000
Water 6.59 4.32e+003 1000
Soil 93.4 8.64e+003 1000
Sediment 0.000553 3.89e+004 0
Persistence Time: 4.37e+003 hr