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CAS Number: 87005-03-6
SMILES : C=CC(O)C#CC#CCC(O)C(O)CCCCCCC
CHEM : Panaxytriol
MOL FOR: C17 H26 O3
MOL WT : 278.39
------------------------------ 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) = 3.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 413.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.62E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.82E-008 (Modified Grain method)
Subcooled liquid VP: 1.21E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.61E-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): 18.61
log Kow used: 3.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 518.55 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Propargyl Alcohol-hindered
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.02E-009 atm-m3/mole (7.12E-004 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: 7.125E-012 atm-m3/mole (7.220E-007 Pa-m3/mole)
VP: 3.62E-010 mm Hg (source: MPBPVP)
WS: 18.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.45 (KowWin est)
Log Kaw used: -6.542 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.992
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1996
Biowin2 (Non-Linear Model) : 0.9860
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3622 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1035 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5802
Biowin6 (MITI Non-Linear Model): 0.5777
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3009
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.61E-006 Pa (1.21E-008 mm Hg)
Log Koa (Koawin est ): 9.992
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.86
Octanol/air (Koa) model: 0.00241
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.985
Mackay model : 0.993
Octanol/air (Koa) model: 0.162
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 133.7853 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.959 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.206000 E-17 cm3/molecule-sec
Half-Life = 0.950 Days (at 7E11 mol/cm3)
Half-Life = 22.806 Hrs
Fraction sorbed to airborne particulates (phi):
0.989 (Junge-Pankow, Mackay avg)
0.162 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 944.1 L/kg (MCI method)
Log Koc: 2.975 (MCI method)
Koc : 102.5 L/kg (Kow method)
Log Koc: 2.011 (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 = 1.942 (BCF = 87.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2047 days (HL = 0.06242 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.391 (BCF = 24.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.391 (BAF = 24.62)
log Kow used: 3.45 (estimated)
Volatilization from Water:
Henry LC: 7.02E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.392E+005 hours (5798 days)
Half-Life from Model Lake : 1.518E+006 hours (6.326E+004 days)
Removal In Wastewater Treatment:
Total removal: 11.94 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.77 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 0.261 1.77 1000
Water 26.6 208 1000
Soil 72.5 416 1000
Sediment 0.623 1.87e+003 0
Persistence Time: 293 hr