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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

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