This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000096-22-0
SMILES : O=C(CC)CC
CHEM : 3-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) = 0.99
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): 39.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.32E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -39 deg C
BP (exp database): 101.9 deg C
VP (exp database): 3.77E+01 mm Hg (5.03E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.814e+004
log Kow used: 0.99 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.59e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (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: 5.00E-05 atm-m3/mole (5.07E+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: 2.493E-004 atm-m3/mole (2.526E+001 Pa-m3/mole)
VP: 39.9 mm Hg (source: MPBPVP)
WS: 1.81E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.99 (exp database)
Log Kaw used: -2.689 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.679
Log Koa (experimental database): 3.200
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): 5.03E+003 Pa (37.7 mm Hg)
Log Koa (Exp database): 3.200
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.97E-010
Octanol/air (Koa) model: 3.89E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.16E-008
Mackay model : 4.77E-008
Octanol/air (Koa) model: 3.11E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.4618 E-12 cm3/molecule-sec
Half-Life = 4.345 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 52.137 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.47E-008 (Junge-Pankow, Mackay avg)
3.11E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.602 L/kg (MCI method)
Log Koc: 0.935 (MCI method)
Koc : 46.59 L/kg (Kow method)
Log Koc: 1.668 (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) = -1.0952 days (HL = 0.08032 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.223 (BCF = 1.672)
Log BAF Arnot-Gobas method (upper trophic) = 0.223 (BAF = 1.672)
log Kow used: 0.99 (expkow database)
Volatilization from Water:
Henry LC: 5E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 11.81 hours
Half-Life from Model Lake : 206.7 hours (8.613 days)
Removal In Wastewater Treatment:
Total removal: 4.46 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 2.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.03 128 1000
Water 38.9 360 1000
Soil 52 720 1000
Sediment 0.0854 3.24e+003 0
Persistence Time: 330 hr