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CAS Number: 14737-89-4

SMILES : OC(=O)C=Cc1cc(OC)c(OC)cc1

CHEM :

MOL FOR: C11 H12 O4

MOL WT : 208.22

------------------------------ 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) = 1.72

Log Kow (Exper. database match) = 2.34

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 342.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 112.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.6E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000614 (Modified Grain method)

MP (exp database): 181-183 deg C

Subcooled liquid VP: 0.000194 mm Hg (25 deg C, Mod-Grain method)

: 0.0259 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 989.3

log Kow used: 2.34 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 268.6 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 : 4.53E-011 atm-m3/mole (4.59E-006 Pa-m3/mole)

Group Method: 1.34E-009 atm-m3/mole (1.36E-004 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: 1.274E-009 atm-m3/mole (1.291E-004 Pa-m3/mole)

VP: 4.6E-006 mm Hg (source: MPBPVP)

WS: 989 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.34 (exp database)

Log Kaw used: -8.732 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.072

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9849

Biowin2 (Non-Linear Model) : 0.9945

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9874 (weeks )

Biowin4 (Primary Survey Model) : 4.0871 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7022

Biowin6 (MITI Non-Linear Model): 0.6794

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7864

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): 0.0259 Pa (0.000194 mm Hg)

Log Koa (Koawin est ): 11.072

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000116

Octanol/air (Koa) model: 0.029

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00417

Mackay model : 0.00919

Octanol/air (Koa) model: 0.699

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.4072 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 42.0672 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.257 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 3.051 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.00668 (Junge-Pankow, Mackay avg)

0.699 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 22.57 L/kg (MCI method)

Log Koc: 1.354 (MCI method)

Koc : 36.47 L/kg (Kow method)

Log Koc: 1.562 (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) = -0.0510 days (HL = 0.8892 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.349 (BCF = 22.36)

Log BAF Arnot-Gobas method (upper trophic) = 1.349 (BAF = 22.36)

log Kow used: 2.34 (expkow database)

Volatilization from Water:

Henry LC: 1.34E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.305E+005 hours (2.627E+004 days)

Half-Life from Model Lake : 6.878E+006 hours (2.866E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.71 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.62 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 0.0263 5.22 1000

Water 26.3 360 1000

Soil 73.6 720 1000

Sediment 0.0731 3.24e+003 0

Persistence Time: 659 hr

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