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CAS Number: 54562-24-2
SMILES : O=C1C(=C(CC1C)C)C
CHEM : 2,3,5-TRIMETHYL-2-CYCLOPENTENONE
MOL FOR: C8 H12 O1
MOL WT : 124.18
------------------------------ 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) = 2.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 188.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.897 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 120 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1229
log Kow used: 2.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 796.62 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 : 5.89E-005 atm-m3/mole (5.96E+000 Pa-m3/mole)
Group Method: 3.79E-005 atm-m3/mole (3.84E+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: 1.193E-004 atm-m3/mole (1.208E+001 Pa-m3/mole)
VP: 0.897 mm Hg (source: MPBPVP)
WS: 1.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.22 (KowWin est)
Log Kaw used: -2.618 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.838
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6953
Biowin2 (Non-Linear Model) : 0.6883
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9023 (weeks )
Biowin4 (Primary Survey Model) : 3.6463 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4938
Biowin6 (MITI Non-Linear Model): 0.4849
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1249
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): 109 Pa (0.82 mm Hg)
Log Koa (Koawin est ): 4.838
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.74E-008
Octanol/air (Koa) model: 1.69E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.91E-007
Mackay model : 2.2E-006
Octanol/air (Koa) model: 1.35E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.2790 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.243 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
1.59E-006 (Junge-Pankow, Mackay avg)
1.35E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.84 L/kg (MCI method)
Log Koc: 1.622 (MCI method)
Koc : 223.2 L/kg (Kow method)
Log Koc: 2.349 (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 = 1.132 (BCF = 13.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5089 days (HL = 0.3098 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.191 (BCF = 15.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.191 (BAF = 15.52)
log Kow used: 2.22 (estimated)
Volatilization from Water:
Henry LC: 3.79E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 18.35 hours
Half-Life from Model Lake : 293.6 hours (12.24 days)
Removal In Wastewater Treatment:
Total removal: 4.47 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.37 percent
Total to Air: 2.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0739 0.465 1000
Water 31.5 360 1000
Soil 68.3 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 372 hr