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CAS Number: 164300-75-8
SMILES : CC1(CC2C1CC=C(C3C2(CC3(=O))C)C(=O))C
CHEM :
MOL FOR: C15 H20 O2
MOL WT : 232.33
------------------------------ 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) = 1.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 327.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.2E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0096 (Modified Grain method)
Subcooled liquid VP: 0.000456 mm Hg (25 deg C, Mod-Grain method)
: 0.0608 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 760.3
log Kow used: 1.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 225.15 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.89E-008 atm-m3/mole (4.95E-003 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: 2.895E-008 atm-m3/mole (2.933E-003 Pa-m3/mole)
VP: 7.2E-005 mm Hg (source: MPBPVP)
WS: 760 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.86 (KowWin est)
Log Kaw used: -5.699 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.559
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5605
Biowin2 (Non-Linear Model) : 0.9522
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2614 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3801 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7893
Biowin6 (MITI Non-Linear Model): 0.6461
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6556
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): 0.0608 Pa (0.000456 mm Hg)
Log Koa (Koawin est ): 7.559
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.93E-005
Octanol/air (Koa) model: 8.89E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00178
Mackay model : 0.00393
Octanol/air (Koa) model: 0.000711
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.2343 E-12 cm3/molecule-sec
Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.505 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
0.00286 (Junge-Pankow, Mackay avg)
0.000711 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 96.33 L/kg (MCI method)
Log Koc: 1.984 (MCI method)
Koc : 83.22 L/kg (Kow method)
Log Koc: 1.920 (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 = 0.895 (BCF = 7.857 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2827 days (HL = 0.5215 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.907 (BCF = 8.074)
Log BAF Arnot-Gobas method (upper trophic) = 0.907 (BAF = 8.074)
log Kow used: 1.86 (estimated)
Volatilization from Water:
Henry LC: 4.89E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.825E+004 hours (760.5 days)
Half-Life from Model Lake : 1.992E+005 hours (8301 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.04 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 0.139 4.12 1000
Water 22.3 900 1000
Soil 77.4 1.8e+003 1000
Sediment 0.146 8.1e+003 0
Persistence Time: 1.06e+003 hr