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CAS Number: 518-90-1

SMILES : OC(=O)c1c(C(=O)O)c(OC)c(OC)cc1

CHEM :

MOL FOR: C10 H10 O6

MOL WT : 226.19

------------------------------ 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) = 0.72

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

Boiling Pt (deg C): 398.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 165.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.22E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 4.29E-005 (Modified Grain method)

Subcooled liquid VP: 8.95E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00119 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7808

log Kow used: 0.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8946.8 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 : 7.64E-015 atm-m3/mole (7.74E-010 Pa-m3/mole)

Group Method: 2.56E-013 atm-m3/mole (2.60E-008 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: 1.227E-011 atm-m3/mole (1.244E-006 Pa-m3/mole)

VP: 3.22E-007 mm Hg (source: MPBPVP)

WS: 7.81E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.72 (KowWin est)

Log Kaw used: -12.505 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.225

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2574

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7588 (weeks )

Biowin4 (Primary Survey Model) : 3.6911 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.2009

Biowin6 (MITI Non-Linear Model): 0.9783

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3733

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): 0.00119 Pa (8.95E-006 mm Hg)

Log Koa (Koawin est ): 13.225

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

Mackay model : 0.00251

Octanol/air (Koa) model: 4.12

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0832

Mackay model : 0.167

Octanol/air (Koa) model: 0.997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.5782 E-12 cm3/molecule-sec

Half-Life = 2.336 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 28.036 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.125 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 34.56 L/kg (MCI method)

Log Koc: 1.539 (MCI method)

Koc : 4.633 L/kg (Kow method)

Log Koc: 0.666 (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) = -1.4406 days (HL = 0.03625 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.085 (BCF = 1.215)

Log BAF Arnot-Gobas method (upper trophic) = 0.085 (BAF = 1.215)

log Kow used: 0.72 (estimated)

Volatilization from Water:

Henry LC: 2.56E-013 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.44E+009 hours (1.433E+008 days)

Half-Life from Model Lake : 3.752E+010 hours (1.563E+009 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 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 5.55e-006 56.1 1000

Water 23.6 360 1000

Soil 76.3 720 1000

Sediment 0.0773 3.24e+003 0

Persistence Time: 701 hr

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