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CAS Number: 472-70-8
SMILES : CC1(C)CC(O)CC(C)=C1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC
2(C)C
CHEM : Cryptoxanthin
MOL FOR: C40 H56 O1
MOL WT : 552.89
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 16.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 619.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 265.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.47E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.96E-013 (Modified Grain method)
MP (exp database): 160 deg C
Subcooled liquid VP: 3.56E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.75E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.938e-011
log Kow used: 16.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5289e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.90E-003 atm-m3/mole (3.95E+002 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: 5.518E-005 atm-m3/mole (5.591E+000 Pa-m3/mole)
VP: 1.47E-015 mm Hg (source: MPBPVP)
WS: 1.94E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.08 (KowWin est)
Log Kaw used: -0.797 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.877
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2752
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7131 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8726 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4345
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0853
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): 4.75E-012 Pa (3.56E-014 mm Hg)
Log Koa (Koawin est ): 16.877
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.32E+005
Octanol/air (Koa) model: 1.85E+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 = 744.7596 E-12 cm3/molecule-sec
Half-Life = 0.014 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.340 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 57.411247 E-17 cm3/molecule-sec
Half-Life = 0.020 Days (at 7E11 mol/cm3)
Half-Life = 28.744 Min
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 : 1.973E+009 L/kg (MCI method)
Log Koc: 9.295 (MCI method)
Koc : 2.559E+009 L/kg (Kow method)
Log Koc: 9.408 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 5.6590 days (HL = 4.56e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = 0.096 (BAF = 1.249)
log Kow used: 16.08 (estimated)
Volatilization from Water:
Henry LC: 0.0039 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.752 hours
Half-Life from Model Lake : 227.2 hours (9.466 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 0.00213 0.2 1000
Water 6.44 4.32e+003 1000
Soil 93.6 8.64e+003 1000
Sediment 0.00274 3.89e+004 0
Persistence Time: 4.47e+003 hr