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CAS Number: 763-93-9
SMILES : O=C(C)C=CCC
CHEM : 3-HEXEN-2-ONE
MOL FOR: C6 H10 O1
MOL WT : 98.15
------------------------------ 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) = 1.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 125.92 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.96 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.06E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 140 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8974
log Kow used: 1.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2771.2 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 : 5.44E-005 atm-m3/mole (5.51E+000 Pa-m3/mole)
Group Method: 2.28E-005 atm-m3/mole (2.31E+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: 1.146E-004 atm-m3/mole (1.161E+001 Pa-m3/mole)
VP: 7.96 mm Hg (source: MPBPVP)
WS: 8.97E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.31 (KowWin est)
Log Kaw used: -2.653 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.963
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8161
Biowin2 (Non-Linear Model) : 0.9528
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2581 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9530 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6005
Biowin6 (MITI Non-Linear Model): 0.7410
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1537
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): 980 Pa (7.35 mm Hg)
Log Koa (Koawin est ): 3.963
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.06E-009
Octanol/air (Koa) model: 2.25E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.11E-007
Mackay model : 2.45E-007
Octanol/air (Koa) model: 1.8E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.9633 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 58.8033 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.470 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.183 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):
1.78E-007 (Junge-Pankow, Mackay avg)
1.8E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.98 L/kg (MCI method)
Log Koc: 1.175 (MCI method)
Koc : 70.03 L/kg (Kow method)
Log Koc: 1.845 (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 = 0.533 (BCF = 3.409 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8194 days (HL = 0.1516 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.435 (BCF = 2.723)
Log BAF Arnot-Gobas method (upper trophic) = 0.435 (BAF = 2.723)
log Kow used: 1.31 (estimated)
Volatilization from Water:
Henry LC: 2.28E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 26.45 hours (1.102 days)
Half-Life from Model Lake : 371.6 hours (15.48 days)
Removal In Wastewater Treatment:
Total removal: 3.15 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 1.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.858 3.87 1000
Water 36.4 208 1000
Soil 62.6 416 1000
Sediment 0.0834 1.87e+003 0
Persistence Time: 236 hr