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CAS Num: 001450-72-2
SMILES : O=C(c(c(O)ccc1C)c1)C
CHEM : Ethanone, 1-(2-hydroxy-5-methylphenyl)-
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 0.0589 (Modified Grain method)
VP (Pa, 25 deg C) : 7.86 (Modified Grain method)
MP (exp database): 50 deg C
BP (exp database): 210 deg C
Subcooled liquid VP: 0.0999 mm Hg (25 deg C, Mod-Grain method)
: 13.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2038
log Kow used: 2.52 (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 : 1.42E-006 atm-m3/mole (1.44E-001 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: 5.711E-006 atm-m3/mole (5.787E-001 Pa-m3/mole)
VP: 0.0589 mm Hg (source: MPBPVP)
WS: 2.04E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (KowWin est)
Log Kaw used: -4.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.756
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): 13.3 Pa (0.0999 mm Hg)
Log Koa (Koawin est ): 6.756
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-007
Octanol/air (Koa) model: 1.4E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.14E-006
Mackay model : 1.8E-005
Octanol/air (Koa) model: 0.000112
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):
1.31E-005 (Junge-Pankow, Mackay avg)
0.000112 (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 : 480.2 L/kg (Kow method)
Log Koc: 2.681 (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 = 0.743 (BCF = 5.535 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0938 days (HL = 0.08058 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.204 (BCF = 16)
Log BAF Arnot-Gobas method (upper trophic) = 1.204 (BAF = 16)
log Kow used: 2.52 (estimated)
Volatilization from Water:
Henry LC: 1.42E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 506.5 hours (21.11 days)
Half-Life from Model Lake : 5629 hours (234.5 days)
Removal In Wastewater Treatment:
Total removal: 3.23 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.05 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.673 6.82 1000
Water 27.7 360 1000
Soil 71.4 720 1000
Sediment 0.172 3.24e+003 0
Persistence Time: 444 hr