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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

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