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CAS Number: 7473-98-5
SMILES : O=C(c(cccc1)c1)C(O)(C)C
CHEM : 1-Propanone, 2-hydroxy-2-methyl-1-phenyl-
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 1.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 263.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000737 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0983 (Modified Grain method)
Subcooled liquid VP: 0.00138 mm Hg (25 deg C, Mod-Grain method)
: 0.184 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.534e+004
log Kow used: 1.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0195e+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 : 2.70E-006 atm-m3/mole (2.73E-001 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: 6.284E-009 atm-m3/mole (6.367E-004 Pa-m3/mole)
VP: 0.000737 mm Hg (source: MPBPVP)
WS: 2.53E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.08 (KowWin est)
Log Kaw used: -3.957 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.037
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6204
Biowin2 (Non-Linear Model) : 0.5744
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6237 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4401 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4509
Biowin6 (MITI Non-Linear Model): 0.4151
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3081
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): 0.184 Pa (0.00138 mm Hg)
Log Koa (Koawin est ): 5.037
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.63E-005
Octanol/air (Koa) model: 2.67E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000589
Mackay model : 0.0013
Octanol/air (Koa) model: 2.14E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.9783 E-12 cm3/molecule-sec
Half-Life = 3.591 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 43.096 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000946 (Junge-Pankow, Mackay avg)
2.14E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.67 L/kg (MCI method)
Log Koc: 1.028 (MCI method)
Koc : 20.26 L/kg (Kow method)
Log Koc: 1.307 (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 = -0.206 (BCF = 0.6229 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3136 days (HL = 0.04858 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.233 (BCF = 1.709)
Log BAF Arnot-Gobas method (upper trophic) = 0.233 (BAF = 1.709)
log Kow used: 1.08 (estimated)
Volatilization from Water:
Henry LC: 2.7E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 279.2 hours (11.63 days)
Half-Life from Model Lake : 3153 hours (131.4 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.87 86.2 1000
Water 42 900 1000
Soil 55 1.8e+003 1000
Sediment 0.102 8.1e+003 0
Persistence Time: 678 hr