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CAS Num: 000108-10-1
SMILES : O=C(CC(C)C)C
CHEM : 2-Pentanone, 4-methyl-
MOL FOR: C6 H12 O1
MOL WT : 100.16
------------------------------ 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) = 1.16
Log Kow (Exper. database match) = 1.31
Exper. Ref: TANII,H & HASHIMOTO,K (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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): 21.8 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.9E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -84 deg C
BP (exp database): 116.5 deg C
VP (exp database): 1.99E+01 mm Hg (2.65E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8888
log Kow used: 1.31 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.9e+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
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.16E-004 atm-m3/mole (1.17E+001 Pa-m3/mole)
Group Method: 1.34E-004 atm-m3/mole (1.36E+001 Pa-m3/mole)
Exper Database: 1.38E-04 atm-m3/mole (1.40E+001 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: 3.232E-004 atm-m3/mole (3.275E+001 Pa-m3/mole)
VP: 21.8 mm Hg (source: MPBPVP)
WS: 8.89E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.31 (exp database)
Log Kaw used: -2.249 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.559
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): 2.65E+003 Pa (19.9 mm Hg)
Log Koa (Koawin est ): 3.559
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-009
Octanol/air (Koa) model: 8.89E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.08E-008
Mackay model : 9.05E-008
Octanol/air (Koa) model: 7.11E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.8642 E-12 cm3/molecule-sec
Half-Life = 1.207 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.480 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.56E-008 (Junge-Pankow, Mackay avg)
7.11E-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 : 70.03 L/kg (Kow method)
Log Koc: 1.845 (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 = 0.531 (BCF = 3.399 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0031 days (HL = 0.09929 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.410 (BCF = 2.569)
Log BAF Arnot-Gobas method (upper trophic) = 0.410 (BAF = 2.569)
log Kow used: 1.31 (expkow database)
Volatilization from Water:
Henry LC: 0.000138 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.267 hours
Half-Life from Model Lake : 141.4 hours (5.891 days)
Removal In Wastewater Treatment:
Total removal: 8.28 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 6.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.61 18.2 1000
Water 40.5 360 1000
Soil 54.8 720 1000
Sediment 0.0956 3.24e+003 0
Persistence Time: 255 hr