SMILES : O=C1C(O)=C(CC)CC1
CHEM : 3-ethyl-2-hydroxycyclopent-2-en-1-one
CAS NUM: 021835-01-8
MOL FOR: C7 H10 O2
MOL WT : 126.16
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 258.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00103 (Modified Grain method)
Subcooled liquid VP: 0.00181 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2878
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 82.483 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.65E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.941E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -2.721 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.501
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8530
Biowin2 (Non-Linear Model) : 0.8678
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0579 (weeks )
Biowin4 (Primary Survey Model) : 3.7730 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7050
Biowin6 (MITI Non-Linear Model): 0.8380
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2833
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): 0.241 Pa (0.00181 mm Hg)
Log Koa (Koawin est ): 4.501
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-005
Octanol/air (Koa) model: 7.78E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000449
Mackay model : 0.000993
Octanol/air (Koa) model: 6.22E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.1240 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.245 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): 0.000721 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.312
Log Koc: 0.118
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.670 (BCF = 4.676)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 4.65E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 24.5 hours (1.021 days)
Half-Life from Model Lake : 261 hours (10.87 days)
Removal In Wastewater Treatment:
Total removal: 4.48 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 percent
Total to Air: 2.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.271 1.49 1000
Water 34.9 360 1000
Soil 64.7 720 1000
Sediment 0.0999 3.24e+003 0
Persistence Time: 341 hr