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CAS Num: 003240-09-3
SMILES : O=C(CCC(=C)C)C
CHEM : 5-Hexen-2-one, 5-methyl-
MOL FOR: C7 H12 O1
MOL WT : 112.17
------------------------------ 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) = 1.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 133.80 (Adapted Stein & Brown method)
Melting Pt (deg C): -52.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.13 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 685 (Mean VP of Antoine & Grain methods)
BP (exp database): 150 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4177
log Kow used: 1.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6247.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-004 atm-m3/mole (1.37E+001 Pa-m3/mole)
Group Method: 5.23E-005 atm-m3/mole (5.30E+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: 1.813E-004 atm-m3/mole (1.837E+001 Pa-m3/mole)
VP: 5.13 mm Hg (source: MPBPVP)
WS: 4.18E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.65 (KowWin est)
Log Kaw used: -2.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.908
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) : 0.6082
Biowin6 (MITI Non-Linear Model): 0.7457
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1900
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): 629 Pa (4.72 mm Hg)
Log Koa (Koawin est ): 3.908
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.77E-009
Octanol/air (Koa) model: 1.99E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.72E-007
Mackay model : 3.81E-007
Octanol/air (Koa) model: 1.59E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.1422 E-12 cm3/molecule-sec
Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.286 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
2.77E-007 (Junge-Pankow, Mackay avg)
1.59E-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 : 108 L/kg (Kow method)
Log Koc: 2.033 (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 = 0.755 (BCF = 5.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7616 days (HL = 0.1731 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.685 (BCF = 4.838)
Log BAF Arnot-Gobas method (upper trophic) = 0.685 (BAF = 4.838)
log Kow used: 1.65 (estimated)
Volatilization from Water:
Henry LC: 5.23E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.94 hours
Half-Life from Model Lake : 229.9 hours (9.581 days)
Removal In Wastewater Treatment:
Total removal: 4.70 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 percent
Total to Air: 2.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.703 3.81 1000
Water 35.3 360 1000
Soil 63.9 720 1000
Sediment 0.0986 3.24e+003 0
Persistence Time: 334 hr