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CAS Number: 54954-14-2
SMILES : CCC=CC#CC(=O)c1ccc(o1)C=CC(=O)O
CHEM :
MOL FOR: C14 H12 O4
MOL WT : 244.25
------------------------------ 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) = 2.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 391.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.29E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.05E-005 (Modified Grain method)
Subcooled liquid VP: 1.34E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00179 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 565.5
log Kow used: 2.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 683.35 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 : 1.09E-011 atm-m3/mole (1.10E-006 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: 3.006E-010 atm-m3/mole (3.046E-005 Pa-m3/mole)
VP: 5.29E-007 mm Hg (source: MPBPVP)
WS: 566 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.40 (KowWin est)
Log Kaw used: -9.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8192
Biowin2 (Non-Linear Model) : 0.8284
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2999 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1278 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3754
Biowin6 (MITI Non-Linear Model): 0.1475
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2253
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): 0.00179 Pa (1.34E-005 mm Hg)
Log Koa (Koawin est ): 11.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00168
Octanol/air (Koa) model: 0.138
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0572
Mackay model : 0.118
Octanol/air (Koa) model: 0.917
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 137.4238 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 149.9638 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.934 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.856 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):
0.0878 (Junge-Pankow, Mackay avg)
0.917 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 221.2 L/kg (MCI method)
Log Koc: 2.345 (MCI method)
Koc : 47.73 L/kg (Kow method)
Log Koc: 1.679 (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) = -0.3516 days (HL = 0.4451 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.366 (BCF = 23.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.366 (BAF = 23.25)
log Kow used: 2.40 (estimated)
Volatilization from Water:
Henry LC: 1.09E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.395E+007 hours (3.498E+006 days)
Half-Life from Model Lake : 9.158E+008 hours (3.816E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.84 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.74 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 0.000348 1.68 1000
Water 19.3 208 1000
Soil 80.6 416 1000
Sediment 0.16 1.87e+003 0
Persistence Time: 459 hr