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CAS Num: 095962-14-4
SMILES : O=C1C(CCC1)CC(C2CC=C(CC2)C)C
CHEM : Cyclopentanone, 2-[2-(4-methyl-3-cyclohexen-1-yl)propyl]-
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 308.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000923 (Modified Grain method)
VP (Pa, 25 deg C) : 0.123 (Modified Grain method)
Subcooled liquid VP: 0.00236 mm Hg (25 deg C, Mod-Grain method)
: 0.315 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.655
log Kow used: 5.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.78 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.00E-004 atm-m3/mole (3.04E+001 Pa-m3/mole)
Group Method: 2.03E-005 atm-m3/mole (2.06E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.617E-004 atm-m3/mole (1.638E+001 Pa-m3/mole)
VP: 0.000923 mm Hg (source: MPBPVP)
WS: 1.66 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.05 (KowWin est)
Log Kaw used: -1.911 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.961
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6495
Biowin2 (Non-Linear Model) : 0.3605
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6897 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5076 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3233
Biowin6 (MITI Non-Linear Model): 0.1908
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5695
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): 0.315 Pa (0.00236 mm Hg)
Log Koa (Koawin est ): 6.961
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.53E-006
Octanol/air (Koa) model: 2.24E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000344
Mackay model : 0.000762
Octanol/air (Koa) model: 0.000179
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.6346 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.171 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000553 (Junge-Pankow, Mackay avg)
0.000179 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2927 L/kg (MCI method)
Log Koc: 3.466 (MCI method)
Koc : 8204 L/kg (Kow method)
Log Koc: 3.914 (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 = 3.002 (BCF = 1004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2959 days (HL = 1.976 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.877 (BCF = 753.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.887 (BAF = 771)
log Kow used: 5.05 (estimated)
Volatilization from Water:
Henry LC: 2.03E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 44.33 hours (1.847 days)
Half-Life from Model Lake : 608.1 hours (25.34 days)
Removal In Wastewater Treatment:
Total removal: 79.30 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.43 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0251 0.502 1000
Water 16.2 900 1000
Soil 81.1 1.8e+003 1000
Sediment 2.69 8.1e+003 0
Persistence Time: 1.05e+003 hr