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CAS Number: 3744-02-3
SMILES : O=C(C)CC(=C)C
CHEM : 4-PENTEN-2-ONE, 4-METHYL-
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) = 1.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 110.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -65.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 15.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.1E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -72.6 deg C
BP (exp database): 124.2 deg C
VP (exp database): 1.51E+01 mm Hg (2.01E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.214e+004
log Kow used: 1.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18824 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 : 1.02E-004 atm-m3/mole (1.03E+001 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: 1.670E-004 atm-m3/mole (1.692E+001 Pa-m3/mole)
VP: 15.7 mm Hg (source: MPBPVP)
WS: 1.21E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.16 (KowWin est)
Log Kaw used: -2.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.540
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) : 0.6005
Biowin6 (MITI Non-Linear Model): 0.7410
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1640
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): 2.01E+003 Pa (15.1 mm Hg)
Log Koa (Koawin est ): 3.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-009
Octanol/air (Koa) model: 8.51E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-008
Mackay model : 1.19E-007
Octanol/air (Koa) model: 6.81E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.3385 E-12 cm3/molecule-sec
Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.452 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):
8.65E-008 (Junge-Pankow, Mackay avg)
6.81E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.6 L/kg (MCI method)
Log Koc: 1.100 (MCI method)
Koc : 57.85 L/kg (Kow method)
Log Koc: 1.762 (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 = 0.431 (BCF = 2.698 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9008 days (HL = 0.1257 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.332 (BCF = 2.147)
Log BAF Arnot-Gobas method (upper trophic) = 0.332 (BAF = 2.147)
log Kow used: 1.16 (estimated)
Volatilization from Water:
Henry LC: 0.000102 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.698 hours
Half-Life from Model Lake : 156.1 hours (6.506 days)
Removal In Wastewater Treatment:
Total removal: 6.80 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 4.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1 4.04 1000
Water 40.7 360 1000
Soil 58.1 720 1000
Sediment 0.0962 3.24e+003 0
Persistence Time: 267 hr