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CAS Num: 000107-87-9
SMILES : O=C(CCC)C
CHEM : 2-Pentanone
MOL FOR: C5 H10 O1
MOL WT : 86.13
------------------------------ 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) = 0.75
Log Kow (Exper. database match) = 0.91
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 95.03 (Adapted Stein & Brown method)
Melting Pt (deg C): -67.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 39.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.26E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -76.9 deg C
BP (exp database): 102.2 deg C
VP (exp database): 3.54E+01 mm Hg (4.72E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.123e+004
log Kow used: 0.91 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.3e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33457 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.73E-005 atm-m3/mole (8.85E+000 Pa-m3/mole)
Group Method: 7.92E-005 atm-m3/mole (8.02E+000 Pa-m3/mole)
Exper Database: 8.36E-05 atm-m3/mole (8.47E+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: 2.103E-004 atm-m3/mole (2.131E+001 Pa-m3/mole)
VP: 39.4 mm Hg (source: MPBPVP)
WS: 2.12E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.91 (exp database)
Log Kaw used: -2.466 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.376
Log Koa (experimental database): 3.190
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7134
Biowin2 (Non-Linear Model) : 0.7913
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9863 (weeks )
Biowin4 (Primary Survey Model) : 3.7012 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6733
Biowin6 (MITI Non-Linear Model): 0.8545
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3370
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): 4.72E+003 Pa (35.4 mm Hg)
Log Koa (Exp database): 3.190
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.36E-010
Octanol/air (Koa) model: 3.8E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.3E-008
Mackay model : 5.08E-008
Octanol/air (Koa) model: 3.04E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.7735 E-12 cm3/molecule-sec
Half-Life = 2.241 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.888 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.69E-008 (Junge-Pankow, Mackay avg)
3.04E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.219 L/kg (MCI method)
Log Koc: 0.915 (MCI method)
Koc : 42.08 L/kg (Kow method)
Log Koc: 1.624 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1197 days (HL = 0.0759 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.186 (BCF = 1.534)
Log BAF Arnot-Gobas method (upper trophic) = 0.186 (BAF = 1.534)
log Kow used: 0.91 (expkow database)
Volatilization from Water:
Henry LC: 8.36E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.447 hours
Half-Life from Model Lake : 159.1 hours (6.627 days)
Removal In Wastewater Treatment:
Total removal: 5.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.72 percent
Total to Air: 4.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.9 55.1 1000
Water 40.5 360 1000
Soil 51.5 720 1000
Sediment 0.0882 3.24e+003 0
Persistence Time: 289 hr