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CAS Number: 117783-52-5
SMILES : CC=CC#CC(=O)c1ccc(o1)C=CC(=O)O
CHEM :
MOL FOR: C13 H10 O4
MOL WT : 230.22
------------------------------ 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) = 1.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000164 (Modified Grain method)
Subcooled liquid VP: 2.56E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00341 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1771
log Kow used: 1.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2218.1 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 : 8.21E-012 atm-m3/mole (8.32E-007 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: 2.104E-010 atm-m3/mole (2.132E-005 Pa-m3/mole)
VP: 1.23E-006 mm Hg (source: MPBPVP)
WS: 1.77E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.91 (KowWin est)
Log Kaw used: -9.474 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.384
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7175
Biowin2 (Non-Linear Model) : 0.4824
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0325 (weeks )
Biowin4 (Primary Survey Model) : 3.8789 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3677
Biowin6 (MITI Non-Linear Model): 0.1445
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0664
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): 0.00341 Pa (2.56E-005 mm Hg)
Log Koa (Koawin est ): 11.384
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000879
Octanol/air (Koa) model: 0.0594
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0308
Mackay model : 0.0657
Octanol/air (Koa) model: 0.826
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 136.4585 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 148.9985 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.941 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.861 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.621750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.240500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 16.959 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.488 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0482 (Junge-Pankow, Mackay avg)
0.826 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 121.4 L/kg (MCI method)
Log Koc: 2.084 (MCI method)
Koc : 25.57 L/kg (Kow method)
Log Koc: 1.408 (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) = -0.5248 days (HL = 0.2987 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.924 (BCF = 8.396)
Log BAF Arnot-Gobas method (upper trophic) = 0.924 (BAF = 8.396)
log Kow used: 1.91 (estimated)
Volatilization from Water:
Henry LC: 8.21E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.082E+008 hours (4.508E+006 days)
Half-Life from Model Lake : 1.18E+009 hours (4.918E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 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 0.000155 1.69 1000
Water 18.8 360 1000
Soil 81 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 751 hr