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CAS Number: 81760-46-5
SMILES : CCCCCCCCCCCCCCCC(=O)OCC1(CC23CCC4c5c(CCC4(C2CCC1C3)C)occ5)O
CHEM : cafestol palmitate
MOL FOR: C36 H58 O4
MOL WT : 554.86
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 11.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 583.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 251.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.72E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.3E-013 (Modified Grain method)
Subcooled liquid VP: 5.01E-013 mm Hg (25 deg C, Mod-Grain method)
: 6.68E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.884e-008
log Kow used: 11.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5486e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.01E-008 atm-m3/mole (6.09E-003 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: 1.824E-008 atm-m3/mole (1.848E-003 Pa-m3/mole)
VP: 1.72E-015 mm Hg (source: MPBPVP)
WS: 6.88E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.91 (KowWin est)
Log Kaw used: -5.610 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.520
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3236
Biowin2 (Non-Linear Model) : 0.0491
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6255 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9479 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4640
Biowin6 (MITI Non-Linear Model): 0.1689
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2370
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): 6.68E-011 Pa (5.01E-013 mm Hg)
Log Koa (Koawin est ): 17.520
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.49E+004
Octanol/air (Koa) model: 8.13E+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 = 167.2720 E-12 cm3/molecule-sec
Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.767 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 1.256E+008 L/kg (MCI method)
Log Koc: 8.099 (MCI method)
Koc : 1.086E+007 L/kg (Kow method)
Log Koc: 7.036 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.421E-003 L/mol-sec
Kb Half-Life at pH 8: 2.331 years
Kb Half-Life at pH 7: 23.313 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.121 (BCF = 13.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2266 days (HL = 16.85 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.030 (BCF = 0.9325)
Log BAF Arnot-Gobas method (upper trophic) = 1.165 (BAF = 14.62)
log Kow used: 11.91 (estimated)
Volatilization from Water:
Henry LC: 6.01E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.295E+004 hours (956.2 days)
Half-Life from Model Lake : 2.506E+005 hours (1.044E+004 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 0.0142 1.53 1000
Water 5.98 4.32e+003 1000
Soil 91.6 8.64e+003 1000
Sediment 2.38 3.89e+004 0
Persistence Time: 4.78e+003 hr