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CAS Number: 3393-64-4
SMILES : O=C(C)C(C)CO
CHEM : 2-BUTANONE, 4-HYDROXY-3-METHYL-
MOL FOR: C5 H10 O2
MOL WT : 102.13
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = -0.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 166.64 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.526 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 70.1 (Mean VP of Antoine & Grain methods)
BP (exp database): 90-95 @ 15 mm Hg deg C
VP (exp database): 2.26E-01 mm Hg (3.01E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 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 : 3.19E-009 atm-m3/mole (3.24E-004 Pa-m3/mole)
Group Method: 1.41E-009 atm-m3/mole (1.43E-004 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: 7.068E-008 atm-m3/mole (7.162E-003 Pa-m3/mole)
VP: 0.526 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.79 (KowWin est)
Log Kaw used: -6.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.095
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8645
Biowin2 (Non-Linear Model) : 0.9023
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1110 (weeks )
Biowin4 (Primary Survey Model) : 3.8076 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6867
Biowin6 (MITI Non-Linear Model): 0.8561
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2780
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): 30.1 Pa (0.226 mm Hg)
Log Koa (Koawin est ): 6.095
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.96E-008
Octanol/air (Koa) model: 3.05E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.6E-006
Mackay model : 7.96E-006
Octanol/air (Koa) model: 2.44E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.3112 E-12 cm3/molecule-sec
Half-Life = 0.699 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.383 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.78E-006 (Junge-Pankow, Mackay avg)
2.44E-005 (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 : 1.872 L/kg (Kow method)
Log Koc: 0.272 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9606 days (HL = 0.01095 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8983)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8983)
log Kow used: -0.79 (estimated)
Volatilization from Water:
Henry LC: 1.41E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.196E+005 hours (1.748E+004 days)
Half-Life from Model Lake : 4.578E+006 hours (1.907E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0322 15.8 1000
Water 37.9 360 1000
Soil 62 720 1000
Sediment 0.0709 3.24e+003 0
Persistence Time: 580 hr