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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

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