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CAS Number: 13101-45-6
SMILES : Cc1c(occ1)C(=O)C
CHEM :
MOL FOR: C7 H8 O2
MOL WT : 124.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 174.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.26 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 167 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6908
log Kow used: 1.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20706 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-005 atm-m3/mole (1.09E+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: 2.979E-005 atm-m3/mole (3.019E+000 Pa-m3/mole)
VP: 1.26 mm Hg (source: MPBPVP)
WS: 6.91E+003 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: -3.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.695
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7499
Biowin2 (Non-Linear Model) : 0.7974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8275 (weeks )
Biowin4 (Primary Survey Model) : 3.5779 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5189
Biowin6 (MITI Non-Linear Model): 0.5847
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1980
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): 152 Pa (1.14 mm Hg)
Log Koa (Koawin est ): 4.695
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E-008
Octanol/air (Koa) model: 1.22E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.13E-007
Mackay model : 1.58E-006
Octanol/air (Koa) model: 9.73E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.6198 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.328 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.15E-006 (Junge-Pankow, Mackay avg)
9.73E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 46.58 L/kg (MCI method)
Log Koc: 1.668 (MCI method)
Koc : 72.76 L/kg (Kow method)
Log Koc: 1.862 (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 = -0.032 (BCF = 0.9288 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1111 days (HL = 0.07744 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.412 (BCF = 2.583)
Log BAF Arnot-Gobas method (upper trophic) = 0.412 (BAF = 2.583)
log Kow used: 1.34 (estimated)
Volatilization from Water:
Henry LC: 1.08E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 61.54 hours (2.564 days)
Half-Life from Model Lake : 764.8 hours (31.86 days)
Removal In Wastewater Treatment:
Total removal: 2.53 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.332 2.66 1000
Water 31.2 360 1000
Soil 68.4 720 1000
Sediment 0.117 3.24e+003 0
Persistence Time: 405 hr