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CAS Num: 001629-60-3
SMILES : O=C(C=C)CCC
CHEM : 1-HEXEN-3-ONE
MOL FOR: C6 H10 O1
MOL WT : 98.15
------------------------------ 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) = 1.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 117.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -56.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 21.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.84E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7689
log Kow used: 1.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1296.1 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 : 4.61E-005 atm-m3/mole (4.67E+000 Pa-m3/mole)
Group Method: 2.74E-005 atm-m3/mole (2.78E+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: 3.578E-004 atm-m3/mole (3.625E+001 Pa-m3/mole)
VP: 21.3 mm Hg (source: MPBPVP)
WS: 7.69E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (KowWin est)
Log Kaw used: -2.725 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.115
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7077
Biowin2 (Non-Linear Model) : 0.7617
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9598 (weeks )
Biowin4 (Primary Survey Model) : 3.6839 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6557
Biowin6 (MITI Non-Linear Model): 0.8160
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1960
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): 2.67E+003 Pa (20 mm Hg)
Log Koa (Koawin est ): 4.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-009
Octanol/air (Koa) model: 3.2E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.06E-008
Mackay model : 9E-008
Octanol/air (Koa) model: 2.56E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.3415 E-12 cm3/molecule-sec
Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.529 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
6.53E-008 (Junge-Pankow, Mackay avg)
2.56E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.68 L/kg (MCI method)
Log Koc: 1.195 (MCI method)
Koc : 77.54 L/kg (Kow method)
Log Koc: 1.890 (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 = 0.584 (BCF = 3.841 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9514 days (HL = 0.1118 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.470 (BCF = 2.949)
Log BAF Arnot-Gobas method (upper trophic) = 0.470 (BAF = 2.949)
log Kow used: 1.39 (estimated)
Volatilization from Water:
Henry LC: 2.74E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 22.18 hours
Half-Life from Model Lake : 325 hours (13.54 days)
Removal In Wastewater Treatment:
Total removal: 3.40 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 1.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.31 8.56 1000
Water 37.5 360 1000
Soil 61.1 720 1000
Sediment 0.0933 3.24e+003 0
Persistence Time: 348 hr