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CAS Number: 5355-63-5

SMILES : CC(=O)C(Cc1ccccc1)O

CHEM : 3-hydroxy-4-phenylbutan-2-one

MOL FOR: C10 H12 O2

MOL WT : 164.21

------------------------------ 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) = 1.34

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

Boiling Pt (deg C): 277.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 49.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000335 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0446 (Modified Grain method)

Subcooled liquid VP: 0.000566 mm Hg (25 deg C, Mod-Grain method)

: 0.0755 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.509e+004

log Kow used: 1.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4007.1 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 : 8.28E-007 atm-m3/mole (8.39E-002 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: 4.797E-009 atm-m3/mole (4.860E-004 Pa-m3/mole)

VP: 0.000335 mm Hg (source: MPBPVP)

WS: 1.51E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.34 (KowWin est)

Log Kaw used: -4.470 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.810

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0177

Biowin2 (Non-Linear Model) : 0.9763

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9209 (weeks )

Biowin4 (Primary Survey Model) : 3.6544 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4376

Biowin6 (MITI Non-Linear Model): 0.5046

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0492

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): 0.0755 Pa (0.000566 mm Hg)

Log Koa (Koawin est ): 5.810

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

Mackay model : 3.98E-005

Octanol/air (Koa) model: 1.58E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00143

Mackay model : 0.00317

Octanol/air (Koa) model: 1.27E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.9934 E-12 cm3/molecule-sec

Half-Life = 0.713 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.561 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0023 (Junge-Pankow, Mackay avg)

1.27E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 13.29 L/kg (MCI method)

Log Koc: 1.123 (MCI method)

Koc : 28.21 L/kg (Kow method)

Log Koc: 1.450 (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 = 0.298 (BCF = 1.985 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5905 days (HL = 0.02567 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.295 (BCF = 1.971)

Log BAF Arnot-Gobas method (upper trophic) = 0.295 (BAF = 1.971)

log Kow used: 1.34 (estimated)

Volatilization from Water:

Henry LC: 8.28E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 907.4 hours (37.81 days)

Half-Life from Model Lake : 1.001E+004 hours (416.9 days)

Removal In Wastewater Treatment:

Total removal: 1.98 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.64 17.1 1000

Water 37.3 360 1000

Soil 61 720 1000

Sediment 0.0891 3.24e+003 0

Persistence Time: 399 hr

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