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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