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CAS Num: 000499-44-5
SMILES : O=C1C=CC=C(C(C)C)C=C1O
CHEM : 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 1.83
Log Kow (Exper. database match) = 1.89
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 303.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.9E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0052 (Modified Grain method)
Subcooled liquid VP: 0.000106 mm Hg (25 deg C, Mod-Grain method)
: 0.0142 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1592
log Kow used: 1.89 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1200 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.3432 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.98E-005 atm-m3/mole (3.02E+000 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: 5.293E-009 atm-m3/mole (5.363E-004 Pa-m3/mole)
VP: 3.9E-005 mm Hg (source: MPBPVP)
WS: 1.59E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.89 (exp database)
Log Kaw used: -2.914 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.804
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8349
Biowin2 (Non-Linear Model) : 0.7928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9738 (weeks )
Biowin4 (Primary Survey Model) : 3.7181 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4774
Biowin6 (MITI Non-Linear Model): 0.4197
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0421
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): 0.0141 Pa (0.000106 mm Hg)
Log Koa (Koawin est ): 4.804
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000212
Octanol/air (Koa) model: 1.56E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00761
Mackay model : 0.0167
Octanol/air (Koa) model: 1.25E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.7923 E-12 cm3/molecule-sec
Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.514 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec
Half-Life = 0.211 Days (at 7E11 mol/cm3)
Half-Life = 5.056 Hrs
Fraction sorbed to airborne particulates (phi):
0.0122 (Junge-Pankow, Mackay avg)
1.25E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.94 L/kg (MCI method)
Log Koc: 1.077 (MCI method)
Koc : 56.84 L/kg (Kow method)
Log Koc: 1.755 (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 = 0.914 (BCF = 8.204 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9245 days (HL = 0.119 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.841 (BCF = 6.939)
Log BAF Arnot-Gobas method (upper trophic) = 0.841 (BAF = 6.939)
log Kow used: 1.89 (expkow database)
Volatilization from Water:
Henry LC: 2.98E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 26.48 hours (1.104 days)
Half-Life from Model Lake : 396.4 hours (16.52 days)
Removal In Wastewater Treatment:
Total removal: 3.73 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 percent
Total to Air: 1.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.342 1.89 1000
Water 39.5 360 1000
Soil 60 720 1000
Sediment 0.0923 3.24e+003 0
Persistence Time: 331 hr