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CAS Number: 51978-15-5
SMILES : OC(=O)C=CC(=O)OCCOC(=O)C(C)=C
CHEM :
MOL FOR: C10 H12 O6
MOL WT : 228.20
------------------------------ 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) = 1.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 322.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000495 (Modified Grain method)
VP (Pa, 25 deg C) : 0.066 (Modified Grain method)
Subcooled liquid VP: 0.000575 mm Hg (25 deg C, Mod-Grain method)
: 0.0767 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1991
log Kow used: 1.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18017 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Methacrylates-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-012 atm-m3/mole (1.15E-007 Pa-m3/mole)
Group Method: 4.25E-014 atm-m3/mole (4.31E-009 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: 7.465E-008 atm-m3/mole (7.564E-003 Pa-m3/mole)
VP: 0.000495 mm Hg (source: MPBPVP)
WS: 1.99E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.86 (KowWin est)
Log Kaw used: -10.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.195
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0600
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3399 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3620 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0259
Biowin6 (MITI Non-Linear Model): 0.9506
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0449
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): 0.0767 Pa (0.000575 mm Hg)
Log Koa (Koawin est ): 12.195
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.91E-005
Octanol/air (Koa) model: 0.385
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00141
Mackay model : 0.00312
Octanol/air (Koa) model: 0.969
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.2312 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 30.1622 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.391 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.255 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.225000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 20.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00227 (Junge-Pankow, Mackay avg)
0.969 (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 : 11.31 L/kg (Kow method)
Log Koc: 1.053 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.712E-001 L/mol-sec
Kb Half-Life at pH 8: 17.025 days
Kb Half-Life at pH 7: 170.248 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.0023 days (HL = 0.009948 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.371 (BCF = 2.348)
Log BAF Arnot-Gobas method (upper trophic) = 0.371 (BAF = 2.348)
log Kow used: 1.86 (estimated)
Volatilization from Water:
Henry LC: 4.25E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.081E+010 hours (8.671E+008 days)
Half-Life from Model Lake : 2.27E+011 hours (9.459E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.04 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 1.4e-006 6.31 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr