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CAS Number: 469-83-0
SMILES : CC12CCc3c(C1CCC45C2CCC(C4)C(C5)(CO)O)cco3
CHEM : cafestol
MOL FOR: C20 H28 O3
MOL WT : 316.44
------------------------------ 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) = 4.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 414.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.2E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.09E-007 (Modified Grain method)
Subcooled liquid VP: 2.78E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.7E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.595
log Kow used: 4.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5531 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.75E-008 atm-m3/mole (1.77E-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: 2.141E-010 atm-m3/mole (2.169E-005 Pa-m3/mole)
VP: 8.2E-010 mm Hg (source: MPBPVP)
WS: 1.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.44 (KowWin est)
Log Kaw used: -6.145 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.585
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3132
Biowin2 (Non-Linear Model) : 0.0123
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8738 (months )
Biowin4 (Primary Survey Model) : 2.9233 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2985
Biowin6 (MITI Non-Linear Model): 0.1011
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2426
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): 3.71E-006 Pa (2.78E-008 mm Hg)
Log Koa (Koawin est ): 10.585
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.809
Octanol/air (Koa) model: 0.00944
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.967
Mackay model : 0.985
Octanol/air (Koa) model: 0.43
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 155.5267 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.825 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.976 (Junge-Pankow, Mackay avg)
0.43 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5037 L/kg (MCI method)
Log Koc: 3.702 (MCI method)
Koc : 361.5 L/kg (Kow method)
Log Koc: 2.558 (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 = 2.339 (BCF = 218.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3781 days (HL = 0.4187 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.224 (BCF = 167.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.224 (BAF = 167.4)
log Kow used: 4.44 (estimated)
Volatilization from Water:
Henry LC: 1.75E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.952E+004 hours (2480 days)
Half-Life from Model Lake : 6.494E+005 hours (2.706E+004 days)
Removal In Wastewater Treatment:
Total removal: 52.84 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 52.34 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 0.0407 1.65 1000
Water 12.7 1.44e+003 1000
Soil 82.5 2.88e+003 1000
Sediment 4.73 1.3e+004 0
Persistence Time: 1.77e+003 hr