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CAS Number: 115-22-0
SMILES : O=C(C(O)(C)C)C
CHEM : 2-Butanone, 3-hydroxy-3-methyl-
MOL FOR: C5 H10 O2
MOL WT : 102.13
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 140.65 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.29 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 306 (Mean VP of Antoine & Grain methods)
BP (exp database): 140.5 deg C
VP (exp database): 6.19E+00 mm Hg (8.25E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.13e+005
log Kow used: 0.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2028e+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 : 1.36E-005 atm-m3/mole (1.38E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.832E-007 atm-m3/mole (9.962E-002 Pa-m3/mole)
VP: 2.29 mm Hg (source: MPBPVP)
WS: 3.13E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.09 (KowWin est)
Log Kaw used: -3.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.345
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5218
Biowin2 (Non-Linear Model) : 0.3503
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7389 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5247 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5949
Biowin6 (MITI Non-Linear Model): 0.7043
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1288
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): 825 Pa (6.19 mm Hg)
Log Koa (Koawin est ): 3.345
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.63E-009
Octanol/air (Koa) model: 5.43E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.31E-007
Mackay model : 2.91E-007
Octanol/air (Koa) model: 4.35E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.3028 E-12 cm3/molecule-sec
Half-Life = 8.210 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 98.520 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.11E-007 (Junge-Pankow, Mackay avg)
4.35E-008 (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 : 5.742 L/kg (Kow method)
Log Koc: 0.759 (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) = -1.5148 days (HL = 0.03057 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.016 (BCF = 0.9649)
Log BAF Arnot-Gobas method (upper trophic) = -0.016 (BAF = 0.9649)
log Kow used: 0.09 (estimated)
Volatilization from Water:
Henry LC: 1.36E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 44.54 hours (1.856 days)
Half-Life from Model Lake : 570.6 hours (23.78 days)
Removal In Wastewater Treatment:
Total removal: 2.59 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.75 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.21 273 1000
Water 51.2 900 1000
Soil 42.5 1.8e+003 1000
Sediment 0.101 8.1e+003 0
Persistence Time: 541 hr