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CAS Num: 000141-79-7
SMILES : O=C(C=C(C)C)C
CHEM : 3-Penten-2-one, 4-methyl-
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) = 1.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 119.61 (Adapted Stein & Brown method)
Melting Pt (deg C): -64.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 12.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.64E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -59 deg C
BP (exp database): 130 deg C
VP (exp database): 8.21E+00 mm Hg (1.09E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8035
log Kow used: 1.37 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.89e+004 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4554.3 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 : 6.42E-005 atm-m3/mole (6.50E+000 Pa-m3/mole)
Group Method: 1.99E-005 atm-m3/mole (2.01E+000 Pa-m3/mole)
Exper Database: 3.67E-05 atm-m3/mole (3.72E+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: 1.977E-004 atm-m3/mole (2.003E+001 Pa-m3/mole)
VP: 12.3 mm Hg (source: MPBPVP)
WS: 8.04E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.37 (KowWin est)
Log Kaw used: -2.824 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.194
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) : 0.5453
Biowin6 (MITI Non-Linear Model): 0.6485
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1320
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): 1.09E+003 Pa (8.21 mm Hg)
Log Koa (Koawin est ): 4.194
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.74E-009
Octanol/air (Koa) model: 3.84E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.9E-008
Mackay model : 2.19E-007
Octanol/air (Koa) model: 3.07E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.5840 E-12 cm3/molecule-sec
Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.633 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 19.963125 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.378 Hrs
Fraction sorbed to airborne particulates (phi):
1.59E-007 (Junge-Pankow, Mackay avg)
3.07E-007 (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 : 75.59 L/kg (Kow method)
Log Koc: 1.878 (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 = 0.570 (BCF = 3.713 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7142 days (HL = 0.1931 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.484 (BCF = 3.046)
Log BAF Arnot-Gobas method (upper trophic) = 0.484 (BAF = 3.046)
log Kow used: 1.37 (estimated)
Volatilization from Water:
Henry LC: 3.67E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 16.82 hours
Half-Life from Model Lake : 266.5 hours (11.1 days)
Removal In Wastewater Treatment:
Total removal: 3.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 1.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.187 0.969 1000
Water 39.4 360 1000
Soil 60.3 720 1000
Sediment 0.093 3.24e+003 0
Persistence Time: 324 hr