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CAS Number: 1121-05-7
SMILES : O=C1C(=C(CC1)C)C
CHEM : 2,3-DIMETHYL-2-CYCLOPENTENONE
MOL FOR: C7 H10 O1
MOL WT : 110.16
------------------------------ 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) = 1.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 173.61 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.77 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 237 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3136
log Kow used: 1.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2334.3 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 : 4.43E-005 atm-m3/mole (4.49E+000 Pa-m3/mole)
Group Method: 1.73E-005 atm-m3/mole (1.75E+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: 8.181E-005 atm-m3/mole (8.289E+000 Pa-m3/mole)
VP: 1.77 mm Hg (source: MPBPVP)
WS: 3.14E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.80 (KowWin est)
Log Kaw used: -2.742 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.542
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7019
Biowin2 (Non-Linear Model) : 0.7294
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9333 (weeks )
Biowin4 (Primary Survey Model) : 3.6666 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5424
Biowin6 (MITI Non-Linear Model): 0.6662
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0450
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 216 Pa (1.62 mm Hg)
Log Koa (Koawin est ): 4.542
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.39E-008
Octanol/air (Koa) model: 8.55E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.02E-007
Mackay model : 1.11E-006
Octanol/air (Koa) model: 6.84E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.1547 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.256 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):
8.06E-007 (Junge-Pankow, Mackay avg)
6.84E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 25.56 L/kg (MCI method)
Log Koc: 1.408 (MCI method)
Koc : 130.7 L/kg (Kow method)
Log Koc: 2.116 (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 = 0.857 (BCF = 7.188 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7628 days (HL = 0.1727 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.805 (BCF = 6.387)
Log BAF Arnot-Gobas method (upper trophic) = 0.805 (BAF = 6.387)
log Kow used: 1.80 (estimated)
Volatilization from Water:
Henry LC: 1.73E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 36.59 hours (1.525 days)
Half-Life from Model Lake : 487.2 hours (20.3 days)
Removal In Wastewater Treatment:
Total removal: 3.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 percent
Total to Air: 0.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0691 0.466 1000
Water 34.6 360 1000
Soil 65.2 720 1000
Sediment 0.1 3.24e+003 0
Persistence Time: 374 hr