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CAS Num: 000123-42-2
SMILES : O=C(CC(O)(C)C)C
CHEM : 2-Pentanone, 4-hydroxy-4-methyl-
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ 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) = -0.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 162.64 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.489 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 65.2 (Mean VP of Antoine & Grain methods)
MP (exp database): -44 deg C
BP (exp database): 167.9 deg C
VP (exp database): 1.71E+00 mm Hg (2.28E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.512e+005
log Kow used: -0.34 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: LANDE,SS ET AL. (1976)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.8344e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.24E-009 atm-m3/mole (4.30E-004 Pa-m3/mole)
Group Method: 1.38E-009 atm-m3/mole (1.39E-004 Pa-m3/mole)
Exper Database: 2.61E-07 atm-m3/mole (2.64E-002 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: 1.148E-007 atm-m3/mole (1.163E-002 Pa-m3/mole)
VP: 0.489 mm Hg (source: MPBPVP)
WS: 6.51E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.34 (KowWin est)
Log Kaw used: -4.972 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.632
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5151
Biowin2 (Non-Linear Model) : 0.3064
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7079 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5045 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6026
Biowin6 (MITI Non-Linear Model): 0.7094
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1028
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 228 Pa (1.71 mm Hg)
Log Koa (Koawin est ): 4.632
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-008
Octanol/air (Koa) model: 1.05E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.75E-007
Mackay model : 1.05E-006
Octanol/air (Koa) model: 8.42E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.9375 E-12 cm3/molecule-sec
Half-Life = 2.716 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 32.597 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.64E-007 (Junge-Pankow, Mackay avg)
8.42E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 3.32 L/kg (Kow method)
Log Koc: 0.521 (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) = -1.6577 days (HL = 0.02199 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.916)
Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.916)
log Kow used: -0.34 (estimated)
Volatilization from Water:
Henry LC: 2.61E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2419 hours (100.8 days)
Half-Life from Model Lake : 2.648E+004 hours (1103 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.72 64.2 1000
Water 49.3 900 1000
Soil 48.9 1.8e+003 1000
Sediment 0.097 8.1e+003 0
Persistence Time: 705 hr