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CAS Number: 202533-71-9
SMILES : CC1=CC(=O)C2(CC1(=O))C(CC(O2)C(C)(C)O)C=C
CHEM :
MOL FOR: C15 H20 O4
MOL WT : 264.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 377.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.97E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.96E-006 (Modified Grain method)
Subcooled liquid VP: 8.31E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000111 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1027
log Kow used: 2.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2280.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.96E-015 atm-m3/mole (7.06E-010 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: 2.022E-011 atm-m3/mole (2.049E-006 Pa-m3/mole)
VP: 5.97E-008 mm Hg (source: MPBPVP)
WS: 1.03E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.10 (KowWin est)
Log Kaw used: -12.546 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.646
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0799
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1372 (months )
Biowin4 (Primary Survey Model) : 3.1053 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3883
Biowin6 (MITI Non-Linear Model): 0.0862
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5673
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): 0.000111 Pa (8.31E-007 mm Hg)
Log Koa (Koawin est ): 14.646
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0271
Octanol/air (Koa) model: 109
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.494
Mackay model : 0.684
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 142.9906 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.898 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec
Half-Life = 0.490 Days (at 7E11 mol/cm3)
Half-Life = 11.766 Hrs
Fraction sorbed to airborne particulates (phi):
0.589 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 97.24 L/kg (MCI method)
Log Koc: 1.988 (MCI method)
Koc : 305.1 L/kg (Kow method)
Log Koc: 2.484 (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 = 1.052 (BCF = 11.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5540 days (HL = 0.2792 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.081 (BCF = 12.06)
Log BAF Arnot-Gobas method (upper trophic) = 1.081 (BAF = 12.06)
log Kow used: 2.10 (estimated)
Volatilization from Water:
Henry LC: 6.96E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.368E+011 hours (5.698E+009 days)
Half-Life from Model Lake : 1.492E+012 hours (6.217E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.35 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.25 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 8.99e-008 1.56 1000
Water 16.3 1.44e+003 1000
Soil 83.6 2.88e+003 1000
Sediment 0.112 1.3e+004 0
Persistence Time: 2.26e+003 hr