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CAS Number: 135626-21-0
SMILES : COC(=O)C=CC(=O)CC(COC(=O)c1ccccc1)O
CHEM : [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate
MOL FOR: C15 H16 O6
MOL WT : 292.29
------------------------------ 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) = 1.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 385.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.02E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.69E-005 (Modified Grain method)
Subcooled liquid VP: 4.93E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.57E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3200
log Kow used: 1.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16292 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Esters
Vinyl/Allyl Ketones
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-015 atm-m3/mole (1.20E-010 Pa-m3/mole)
Group Method: 8.68E-018 atm-m3/mole (8.79E-013 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.428E-011 atm-m3/mole (2.460E-006 Pa-m3/mole)
VP: 2.02E-007 mm Hg (source: MPBPVP)
WS: 3.2E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.33 (KowWin est)
Log Kaw used: -13.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.643
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2504
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9932 (weeks )
Biowin4 (Primary Survey Model) : 3.9961 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9110
Biowin6 (MITI Non-Linear Model): 0.9050
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3212
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): 6.57E-005 Pa (4.93E-007 mm Hg)
Log Koa (Koawin est ): 14.643
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0456
Octanol/air (Koa) model: 108
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.622
Mackay model : 0.785
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.0253 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 56.4193 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.376 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.275 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.704 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 20.59 L/kg (Kow method)
Log Koc: 1.314 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.736E-001 L/mol-sec
Kb Half-Life at pH 8: 21.469 days
Kb Half-Life at pH 7: 214.693 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.291 (BCF = 1.955 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0386 days (HL = 0.000915 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.121 (BCF = 1.321)
Log BAF Arnot-Gobas method (upper trophic) = 0.121 (BAF = 1.321)
log Kow used: 1.33 (estimated)
Volatilization from Water:
Henry LC: 8.68E-018 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.153E+014 hours (4.805E+012 days)
Half-Life from Model Lake : 1.258E+015 hours (5.242E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 5.06e-010 4.68 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr