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CAS Number: 87018-26-6
SMILES : Cc1c2C(=O)C=C(C(=O)c2c(cc1)C(C)C)C
CHEM :
MOL FOR: C15 H16 O2
MOL WT : 228.29
------------------------------ 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) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 356.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.03E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00137 (Modified Grain method)
Subcooled liquid VP: 9.35E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0125 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.87
log Kow used: 4.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6674 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Quinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.62E-009 atm-m3/mole (6.71E-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: 3.931E-007 atm-m3/mole (3.983E-002 Pa-m3/mole)
VP: 1.03E-005 mm Hg (source: MPBPVP)
WS: 7.87 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.21 (KowWin est)
Log Kaw used: -6.568 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.778
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7619
Biowin2 (Non-Linear Model) : 0.5038
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5000 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3369 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3240
Biowin6 (MITI Non-Linear Model): 0.1822
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9039
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): 0.0125 Pa (9.35E-005 mm Hg)
Log Koa (Koawin est ): 10.778
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000241
Octanol/air (Koa) model: 0.0147
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00862
Mackay model : 0.0189
Octanol/air (Koa) model: 0.541
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.5455 E-12 cm3/molecule-sec
Half-Life = 0.688 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.257 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.0138 (Junge-Pankow, Mackay avg)
0.541 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5949 L/kg (MCI method)
Log Koc: 3.774 (MCI method)
Koc : 1.424E+004 L/kg (Kow method)
Log Koc: 4.154 (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 = 1.861 (BCF = 72.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0545 days (HL = 1.134 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.572 (BCF = 372.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.572 (BAF = 373.3)
log Kow used: 4.21 (estimated)
Volatilization from Water:
Henry LC: 6.62E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.336E+005 hours (5568 days)
Half-Life from Model Lake : 1.458E+006 hours (6.075E+004 days)
Removal In Wastewater Treatment:
Total removal: 40.46 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 40.06 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 0.0418 9.81 1000
Water 11.4 900 1000
Soil 84.7 1.8e+003 1000
Sediment 3.91 8.1e+003 0
Persistence Time: 1.77e+003 hr