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CAS Number: 39986-86-2
SMILES : COC1=CC(=O)OC(=C1)C=Cc2ccc(cc2)O
CHEM : 6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-methoxypyran-2-one
MOL FOR: C14 H12 O4
MOL WT : 244.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 408.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 147.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.99E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.98E-006 (Modified Grain method)
Subcooled liquid VP: 1.06E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000141 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.119e+004
log Kow used: 1.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16329 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols
Vinyl/Allyl Ethers
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.68E-010 atm-m3/mole (1.70E-005 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: 1.720E-012 atm-m3/mole (1.743E-007 Pa-m3/mole)
VP: 5.99E-008 mm Hg (source: MPBPVP)
WS: 1.12E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.10 (KowWin est)
Log Kaw used: -8.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.263
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5739
Biowin2 (Non-Linear Model) : 0.7501
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8473 (weeks )
Biowin4 (Primary Survey Model) : 3.7543 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4530
Biowin6 (MITI Non-Linear Model): 0.2527
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0760
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): 0.000141 Pa (1.06E-006 mm Hg)
Log Koa (Koawin est ): 9.263
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0212
Octanol/air (Koa) model: 0.00045
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.434
Mackay model : 0.629
Octanol/air (Koa) model: 0.0347
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 180.7975 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 187.2574 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.710 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.685 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.100000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 6.150000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 5.393 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 4.472 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.532 (Junge-Pankow, Mackay avg)
0.0347 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 714.2 L/kg (MCI method)
Log Koc: 2.854 (MCI method)
Koc : 35.01 L/kg (Kow method)
Log Koc: 1.544 (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 = 0.391 (BCF = 2.459 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8045 days (HL = 0.01569 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.137 (BCF = 1.372)
Log BAF Arnot-Gobas method (upper trophic) = 0.137 (BAF = 1.372)
log Kow used: 1.10 (estimated)
Volatilization from Water:
Henry LC: 1.68E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.447E+006 hours (2.269E+005 days)
Half-Life from Model Lake : 5.942E+007 hours (2.476E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.00536 1.12 1000
Water 16.8 360 1000
Soil 82.7 720 1000
Sediment 0.446 3.24e+003 0
Persistence Time: 756 hr