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CAS Number: 64180-68-3
SMILES : CC1=CC(=O)C2C3C1C2(CCCC3(C)C)C
CHEM :
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 4.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00162 (Modified Grain method)
VP (Pa, 25 deg C) : 0.215 (Modified Grain method)
Subcooled liquid VP: 0.00549 mm Hg (25 deg C, Mod-Grain method)
: 0.732 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.851
log Kow used: 4.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.89462 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 : 7.04E-005 atm-m3/mole (7.14E+000 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: 6.793E-005 atm-m3/mole (6.883E+000 Pa-m3/mole)
VP: 0.00162 mm Hg (source: MPBPVP)
WS: 6.85 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.34 (KowWin est)
Log Kaw used: -2.541 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.881
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2826
Biowin2 (Non-Linear Model) : 0.0181
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2699 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2036 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4199
Biowin6 (MITI Non-Linear Model): 0.1520
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8578
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): 0.732 Pa (0.00549 mm Hg)
Log Koa (Koawin est ): 6.881
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.1E-006
Octanol/air (Koa) model: 1.87E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000148
Mackay model : 0.000328
Octanol/air (Koa) model: 0.000149
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.7302 E-12 cm3/molecule-sec
Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.463 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.000238 (Junge-Pankow, Mackay avg)
0.000149 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2074 L/kg (MCI method)
Log Koc: 3.317 (MCI method)
Koc : 3321 L/kg (Kow method)
Log Koc: 3.521 (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 = 2.533 (BCF = 341.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5147 days (HL = 3.271 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.930 (BCF = 850.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.935 (BAF = 860.3)
log Kow used: 4.34 (estimated)
Volatilization from Water:
Henry LC: 7.04E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.8 hours
Half-Life from Model Lake : 274.4 hours (11.43 days)
Removal In Wastewater Treatment:
Total removal: 48.73 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 46.46 percent
Total to Air: 1.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0965 1.64 1000
Water 14.4 900 1000
Soil 83.8 1.8e+003 1000
Sediment 1.69 8.1e+003 0
Persistence Time: 1e+003 hr