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CAS Number: 831-61-8

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

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

MOL FOR: C9 H10 O5

MOL WT : 198.18

------------------------------ 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) = 1.30

Log Kow (Exper. database match) = 1.30

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

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

Boiling Pt (deg C): 351.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 137.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.99E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 9.32E-005 (Modified Grain method)

Subcooled liquid VP: 9.59E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00128 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.319e+004

log Kow used: 1.30 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5806.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Phenols, Poly

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

Bond Method : 5.19E-017 atm-m3/mole (5.26E-012 Pa-m3/mole)

Group Method: 4.55E-017 atm-m3/mole (4.62E-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: 1.382E-011 atm-m3/mole (1.400E-006 Pa-m3/mole)

VP: 6.99E-007 mm Hg (source: MPBPVP)

WS: 1.32E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.30 (exp database)

Log Kaw used: -14.673 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.973

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1748

Biowin2 (Non-Linear Model) : 0.9991

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0706 (weeks )

Biowin4 (Primary Survey Model) : 3.9098 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7252

Biowin6 (MITI Non-Linear Model): 0.8030

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0057

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): 0.00128 Pa (9.59E-006 mm Hg)

Log Koa (Koawin est ): 15.973

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

Mackay model : 0.00235

Octanol/air (Koa) model: 2.31E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0781

Mackay model : 0.158

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 90.7116 E-12 cm3/molecule-sec

Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.415 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.118 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 270.1 L/kg (MCI method)

Log Koc: 2.432 (MCI method)

Koc : 120 L/kg (Kow method)

Log Koc: 2.079 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.113E-002 L/mol-sec

Kb Half-Life at pH 8: 1.039 years

Kb Half-Life at pH 7: 10.392 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.525 (BCF = 3.348 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.4501 days (HL = 0.0003547 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.112 (BCF = 1.294)

Log BAF Arnot-Gobas method (upper trophic) = 0.112 (BAF = 1.294)

log Kow used: 1.30 (expkow database)

Volatilization from Water:

Henry LC: 4.55E-017 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.811E+013 hours (7.548E+011 days)

Half-Life from Model Lake : 1.976E+014 hours (8.234E+012 days)

Removal In Wastewater Treatment:

Total removal: 1.93 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 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 8.87e-010 2.83 1000

Water 17.3 360 1000

Soil 82.5 720 1000

Sediment 0.208 3.24e+003 0

Persistence Time: 769 hr

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