SMILES : CC(=O)C(C)CC
CHEM : 3-Methyl-2-pentanone
CAS NUM: 000565-61-7
MOL FOR: C6 H12 O1
MOL WT : 100.16
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 104.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -66.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 20.4 (Mean VP of Antoine & Grain methods)
BP (exp database): 118 deg C
VP (exp database): 1.16E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.182e+004
log Kow used: 1.16 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.09e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18934 mg/L
Wat Sol (Exper. database match) = 20900.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.16E-004 atm-m3/mole
Group Method: 1.73E-004 atm-m3/mole
Exper Database: 7.32E-05 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.275E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.16 (KowWin est)
Log Kaw used: -2.524 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.684
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7067
Biowin2 (Non-Linear Model) : 0.7565
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9553 (weeks )
Biowin4 (Primary Survey Model) : 3.6810 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5319
Biowin6 (MITI Non-Linear Model): 0.7017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0656
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): 1.55E+003 Pa (11.6 mm Hg)
Log Koa (Koawin est ): 3.684
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-009
Octanol/air (Koa) model: 1.19E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.01E-008
Mackay model : 1.55E-007
Octanol/air (Koa) model: 9.49E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.2319 E-12 cm3/molecule-sec
Half-Life = 1.716 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.596 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.13E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 11.67
Log Koc: 1.067
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.197 (BCF = 1.574)
log Kow used: 1.16 (estimated)
Volatilization from Water:
Henry LC: 7.32E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 14.93 hours
Half-Life from Model Lake : 182.4 hours (7.599 days)
Removal In Wastewater Treatment:
Total removal: 5.55 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 3.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.66 41.2 1000
Water 42.4 360 1000
Soil 50.8 720 1000
Sediment 0.0882 3.24e+003 0
Persistence Time: 284 hr