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CAS Number: 3351-86-8
SMILES : CC1(C)CC(O)CC(C)(O2)C12CC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C=C3C
(O)(C)CC(OC(=O)C)CC3(C)C
CHEM : Fucoxanthin
MOL FOR: C42 H58 O6
MOL WT : 658.93
------------------------------ 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) = 11.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 708.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 309.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.04E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 4.05E-017 (Modified Grain method)
MP (exp database): 168 deg C
Subcooled liquid VP: 9.08E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.21E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.211e-008
log Kow used: 11.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9527e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-013 atm-m3/mole (1.07E-008 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: 2.176E-011 atm-m3/mole (2.205E-006 Pa-m3/mole)
VP: 3.04E-019 mm Hg (source: MPBPVP)
WS: 1.21E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.40 (KowWin est)
Log Kaw used: -11.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.763
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4934
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9515 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4563 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0602
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.2388
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): 1.21E-015 Pa (9.08E-018 mm Hg)
Log Koa (Koawin est ): 22.763
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.48E+009
Octanol/air (Koa) model: 1.42E+010
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 = 782.0610 E-12 cm3/molecule-sec
Half-Life = 0.014 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.847 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 21.234999 E-17 cm3/molecule-sec
Half-Life = 0.054 Days (at 7E11 mol/cm3)
Half-Life = 1.295 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 : 9.749E+005 L/kg (MCI method)
Log Koc: 5.989 (MCI method)
Koc : 2.801E+006 L/kg (Kow method)
Log Koc: 6.447 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.340E-002 L/mol-sec
Kb Half-Life at pH 8: 342.833 days
Kb Half-Life at pH 7: 9.386 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 1.116E+000 L/mol-sec
Ka Half-Life at pH 7: 71.892 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.969 (BCF = 93.01 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6246 days (HL = 421.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.411 (BCF = 2.578)
Log BAF Arnot-Gobas method (upper trophic) = 3.840 (BAF = 6913)
log Kow used: 11.40 (estimated)
Volatilization from Water:
Henry LC: 1.06E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.418E+010 hours (5.908E+008 days)
Half-Life from Model Lake : 1.547E+011 hours (6.445E+009 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 0.00277 0.262 1000
Water 6.42 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 0.0646 3.89e+004 0
Persistence Time: 4.48e+003 hr