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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