This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 81827-55-6
SMILES : O=C2C(=C(O)c1ccccc1)C(O)=C(C(=O)C2(CC=C(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C
CHEM : kolanone
MOL FOR: C33 H42 O4
MOL WT : 502.70
------------------------------ 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) = 10.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 667.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 290.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.27E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 3.02E-017 (Modified Grain method)
Subcooled liquid VP: 2.05E-016 mm Hg (25 deg C, Mod-Grain method)
: 2.73E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.092e-007
log Kow used: 10.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1624e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.94E-012 atm-m3/mole (7.03E-007 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: 2.465E-013 atm-m3/mole (2.497E-008 Pa-m3/mole)
VP: 2.27E-019 mm Hg (source: MPBPVP)
WS: 6.09E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.60 (KowWin est)
Log Kaw used: -9.547 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.147
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7835
Biowin2 (Non-Linear Model) : 0.0616
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1731 (months )
Biowin4 (Primary Survey Model) : 3.1884 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1578
Biowin6 (MITI Non-Linear Model): 0.0073
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9965
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): 2.73E-014 Pa (2.05E-016 mm Hg)
Log Koa (Koawin est ): 20.147
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.1E+008
Octanol/air (Koa) model: 3.44E+007
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 = 644.6820 E-12 cm3/molecule-sec
Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.946 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 235.179993 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.017 Min
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 : 1.191E+006 L/kg (MCI method)
Log Koc: 6.076 (MCI method)
Koc : 7.331E+006 L/kg (Kow method)
Log Koc: 6.865 (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 = 2.360 (BCF = 228.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1832 days (HL = 152.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.813 (BCF = 6.498)
Log BAF Arnot-Gobas method (upper trophic) = 4.218 (BAF = 1.652e+004)
log Kow used: 10.60 (estimated)
Volatilization from Water:
Henry LC: 6.94E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.892E+008 hours (7.881E+006 days)
Half-Life from Model Lake : 2.063E+009 hours (8.598E+007 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 0.00266 0.0904 1000
Water 13.8 1.44e+003 1000
Soil 85.5 2.88e+003 1000
Sediment 0.663 1.3e+004 0
Persistence Time: 1.63e+003 hr