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CAS Number: 99-24-1

SMILES : O=C(OC)c(cc(O)c(O)c1O)c1

CHEM : Benzoic acid, 3,4,5-trihydroxy-, methyl ester

MOL FOR: C8 H8 O5

MOL WT : 184.15

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 0.81

Log Kow (Exper. database match) = 0.86

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

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

Boiling Pt (deg C): 340.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 130.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.2E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 6.93E-006 (Modified Grain method)

MP (exp database): 261.5 deg C

Subcooled liquid VP: 2.01E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00269 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.682e+004

log Kow used: 0.86 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.06e+004 mg/L ( deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18582 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols, Poly

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.91E-017 atm-m3/mole (3.96E-012 Pa-m3/mole)

Group Method: 3.38E-017 atm-m3/mole (3.42E-012 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: 3.422E-013 atm-m3/mole (3.467E-008 Pa-m3/mole)

VP: 5.2E-008 mm Hg (source: MPBPVP)

WS: 3.68E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.86 (exp database)

Log Kaw used: -14.796 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.656

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1815

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1016 (weeks )

Biowin4 (Primary Survey Model) : 3.9301 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7176

Biowin6 (MITI Non-Linear Model): 0.7991

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9797

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): 0.00268 Pa (2.01E-005 mm Hg)

Log Koa (Koawin est ): 15.656

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

Mackay model : 0.00112

Octanol/air (Koa) model: 1.11E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0389

Mackay model : 0.0822

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 87.3738 E-12 cm3/molecule-sec

Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.469 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0605 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 148.2 L/kg (MCI method)

Log Koc: 2.171 (MCI method)

Koc : 68.51 L/kg (Kow method)

Log Koc: 1.836 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.238E-002 L/mol-sec

Kb Half-Life at pH 8: 358.494 days

Kb Half-Life at pH 7: 9.815 years

(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) = -3.5736 days (HL = 0.0002669 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.011 (BCF = 1.026)

Log BAF Arnot-Gobas method (upper trophic) = 0.011 (BAF = 1.026)

log Kow used: 0.86 (expkow database)

Volatilization from Water:

Henry LC: 3.38E-017 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.351E+013 hours (9.794E+011 days)

Half-Life from Model Lake : 2.564E+014 hours (1.068E+013 days)

Removal In Wastewater Treatment:

Total removal: 1.88 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 1.57e-009 2.94 1000

Water 18.4 360 1000

Soil 81.5 720 1000

Sediment 0.141 3.24e+003 0

Persistence Time: 756 hr

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