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CAS Number: 1821-29-0
SMILES : CC(C)C=CC(=O)C
CHEM : (E)-5-methylhex-3-en-2-one
MOL FOR: C7 H12 O1
MOL WT : 112.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 135.00 (Adapted Stein & Brown method)
Melting Pt (deg C): -54.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.89 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.32E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3567
log Kow used: 1.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1541.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.22E-005 atm-m3/mole (7.31E+000 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: 4.092E-004 atm-m3/mole (4.146E+001 Pa-m3/mole)
VP: 9.89 mm Hg (source: MPBPVP)
WS: 3.57E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.73 (KowWin est)
Log Kaw used: -2.530 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.260
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7010
Biowin2 (Non-Linear Model) : 0.7237
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9288 (weeks )
Biowin4 (Primary Survey Model) : 3.6637 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4591
Biowin6 (MITI Non-Linear Model): 0.5340
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1074
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): 1.22E+003 Pa (9.16 mm Hg)
Log Koa (Koawin est ): 4.260
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E-009
Octanol/air (Koa) model: 4.47E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.87E-008
Mackay model : 1.97E-007
Octanol/air (Koa) model: 3.57E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.1366 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 59.9766 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.416 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.140 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.43E-007 (Junge-Pankow, Mackay avg)
3.57E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 22.96 L/kg (MCI method)
Log Koc: 1.361 (MCI method)
Koc : 119.6 L/kg (Kow method)
Log Koc: 2.078 (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 = 0.808 (BCF = 6.429 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7315 days (HL = 0.1856 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.752 (BCF = 5.646)
Log BAF Arnot-Gobas method (upper trophic) = 0.752 (BAF = 5.646)
log Kow used: 1.73 (estimated)
Volatilization from Water:
Henry LC: 7.22E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.669 hours
Half-Life from Model Lake : 194.3 hours (8.095 days)
Removal In Wastewater Treatment:
Total removal: 5.65 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 percent
Total to Air: 3.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.786 3.8 1000
Water 35.6 360 1000
Soil 63.5 720 1000
Sediment 0.0993 3.24e+003 0
Persistence Time: 316 hr