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CAS Number: 246511-74-0

SMILES : CC(C)CC(=O)C(C)O

CHEM : 2-hydroxy-5-methylhexan-3-one

MOL FOR: C7 H14 O2

MOL WT : 130.19

------------------------------ 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) = 1.04

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 189.07 (Adapted Stein & Brown method)

Melting Pt (deg C): -13.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.142 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 18.9 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 3.878e+004

log Kow used: 1.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14753 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 : 2.40E-005 atm-m3/mole (2.43E+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: 6.273E-007 atm-m3/mole (6.356E-002 Pa-m3/mole)

VP: 0.142 mm Hg (source: MPBPVP)

WS: 3.88E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.04 (KowWin est)

Log Kaw used: -3.008 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.048

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8511

Biowin2 (Non-Linear Model) : 0.8611

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0490 (weeks )

Biowin4 (Primary Survey Model) : 3.7671 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5530

Biowin6 (MITI Non-Linear Model): 0.7095

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0325

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): 16.9 Pa (0.127 mm Hg)

Log Koa (Koawin est ): 4.048

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.77E-007

Octanol/air (Koa) model: 2.74E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.4E-006

Mackay model : 1.42E-005

Octanol/air (Koa) model: 2.19E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.5251 E-12 cm3/molecule-sec

Half-Life = 0.736 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.837 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.03E-005 (Junge-Pankow, Mackay avg)

2.19E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.808 L/kg (MCI method)

Log Koc: 0.257 (MCI method)

Koc : 19.25 L/kg (Kow method)

Log Koc: 1.285 (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 = 0.350 (BCF = 2.24 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4173 days (HL = 0.03826 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.195 (BCF = 1.566)

Log BAF Arnot-Gobas method (upper trophic) = 0.195 (BAF = 1.566)

log Kow used: 1.04 (estimated)

Volatilization from Water:

Henry LC: 2.4E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 29 hours (1.208 days)

Half-Life from Model Lake : 412 hours (17.17 days)

Removal In Wastewater Treatment:

Total removal: 3.18 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 percent

Total to Air: 1.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.8 17.7 1000

Water 46.3 360 1000

Soil 50.8 720 1000

Sediment 0.0882 3.24e+003 0

Persistence Time: 310 hr

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