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CAS Number: 876-02-8
SMILES : Oc1c(C)cc(C(=O)C)cc1
CHEM : 1-(4-hydroxy-3-methylphenyl)ethanone
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ 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) = 1.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00206 (Modified Grain method)
VP (Pa, 25 deg C) : 0.275 (Modified Grain method)
Subcooled liquid VP: 0.00506 mm Hg (25 deg C, Mod-Grain method)
: 0.674 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9392
log Kow used: 1.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 65163 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-009 atm-m3/mole (1.14E-004 Pa-m3/mole)
Group Method: 1.44E-009 atm-m3/mole (1.46E-004 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: 4.334E-008 atm-m3/mole (4.392E-003 Pa-m3/mole)
VP: 0.00206 mm Hg (source: MPBPVP)
WS: 9.39E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.74 (KowWin est)
Log Kaw used: -7.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.075
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8534
Biowin2 (Non-Linear Model) : 0.8709
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8263 (weeks )
Biowin4 (Primary Survey Model) : 3.5800 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5139
Biowin6 (MITI Non-Linear Model): 0.5496
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2127
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): 0.675 Pa (0.00506 mm Hg)
Log Koa (Koawin est ): 9.075
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.45E-006
Octanol/air (Koa) model: 0.000292
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000161
Mackay model : 0.000356
Octanol/air (Koa) model: 0.0228
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.6206 E-12 cm3/molecule-sec
Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.412 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000258 (Junge-Pankow, Mackay avg)
0.0228 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 109 L/kg (MCI method)
Log Koc: 2.038 (MCI method)
Koc : 177.8 L/kg (Kow method)
Log Koc: 2.250 (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 = 0.230 (BCF = 1.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3326 days (HL = 0.0465 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.613 (BCF = 4.104)
Log BAF Arnot-Gobas method (upper trophic) = 0.613 (BAF = 4.104)
log Kow used: 1.74 (estimated)
Volatilization from Water:
Henry LC: 1.44E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.983E+005 hours (2.076E+004 days)
Half-Life from Model Lake : 5.436E+006 hours (2.265E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0252 6.82 1000
Water 19.4 360 1000
Soil 80.4 720 1000
Sediment 0.12 3.24e+003 0
Persistence Time: 729 hr