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CAS Number: 520-40-1
SMILES : OC(=C(C1O)CC=C(C)C)C(=C1O)C(=O)CC(C)C
CHEM : 1-Butanone, 3-methyl-1-[2,3,5-trihydroxy-4-(3-methyl-2-butenyl)-1,4-c
yclopentadien-1-yl]- (9CI)
MOL FOR: C15 H22 O4
MOL WT : 266.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 439.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.99E-009 (Modified Grain method)
Subcooled liquid VP: 1.83E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.44E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 573.6
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60.598 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 : 9.80E-010 atm-m3/mole (9.93E-005 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: 3.666E-014 atm-m3/mole (3.714E-009 Pa-m3/mole)
VP: 6E-011 mm Hg (source: MPBPVP)
WS: 574 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -7.397 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.777
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1038
Biowin2 (Non-Linear Model) : 0.8935
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0680 (weeks )
Biowin4 (Primary Survey Model) : 3.8296 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5894
Biowin6 (MITI Non-Linear Model): 0.3586
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3763
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): 2.44E-007 Pa (1.83E-009 mm Hg)
Log Koa (Koawin est ): 9.777
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 12.3
Octanol/air (Koa) model: 0.00147
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.105
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 416.6338 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.484 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 265.446228 E-17 cm3/molecule-sec
Half-Life = 0.004 Days (at 7E11 mol/cm3)
Half-Life = 6.217 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.105 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.96 L/kg (MCI method)
Log Koc: 1.397 (MCI method)
Koc : 41.14 L/kg (Kow method)
Log Koc: 1.614 (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 v3.00):
Log BCF from regression-based method = 1.238 (BCF = 17.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9038 days (HL = 0.1248 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.209 (BCF = 16.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.209 (BAF = 16.19)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 9.8E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.75E+005 hours (4.063E+004 days)
Half-Life from Model Lake : 1.064E+007 hours (4.432E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.80 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.70 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 0.0104 0.0887 1000
Water 34.1 360 1000
Soil 65.8 720 1000
Sediment 0.098 3.24e+003 0
Persistence Time: 410 hr