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CAS Number: 1147842-10-1
SMILES : CC=CC=CC=CC(=O)O(K)
CHEM :
MOL FOR: C8 H9 O2 K1
MOL WT : 176.26
------------------------------ 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) = -1.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 472.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.5E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.33E-007 (Modified Grain method)
Subcooled liquid VP: 1.34E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.78E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.417e+005
log Kow used: -1.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3649.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 6.157E-016 atm-m3/mole (6.239E-011 Pa-m3/mole)
VP: 2.5E-009 mm Hg (source: MPBPVP)
WS: 9.42E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8629
Biowin2 (Non-Linear Model) : 0.9716
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5568 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3030 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5198
Biowin6 (MITI Non-Linear Model): 0.4656
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1844
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): 1.79E-005 Pa (1.34E-007 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.168
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.858
Mackay model : 0.931
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 137.6150 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 139.8760 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.918 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.352500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 5.139 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 5.056 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.895 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.94 L/kg (MCI method)
Log Koc: 1.462 (MCI method)
Koc : 0.2346 L/kg (Kow method)
Log Koc: -0.630 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3827 days (HL = 0.4143 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.353 (BCF = 22.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.353 (BAF = 22.54)
log Kow used: 2.39 (estimated)
Volatilization from Water:
Henry LC: 6.16E-016 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.262E+012 hours (5.26E+010 days)
Half-Life from Model Lake : 1.377E+013 hours (5.739E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.82e-007 1.37 1000
Water 23.9 208 1000
Soil 76 416 1000
Sediment 0.0665 1.87e+003 0
Persistence Time: 435 hr