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CAS Number: 3147-39-5
SMILES : O=C(OC)c(c(O)cc(O)c1)c1O
CHEM : Benzoic acid, 2,4,6-trihydroxy-, methyl ester
MOL FOR: C8 H8 O5
MOL WT : 184.15
------------------------------ 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) = 1.64
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): 1.78E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000238 (Modified Grain method)
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): 7893
log Kow used: 1.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18582 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.20E-011 atm-m3/mole (6.28E-006 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: 5.464E-011 atm-m3/mole (5.537E-006 Pa-m3/mole)
VP: 1.78E-006 mm Hg (source: MPBPVP)
WS: 7.89E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.64 (KowWin est)
Log Kaw used: -8.596 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.236
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 ): 10.236
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00112
Octanol/air (Koa) model: 0.00423
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0389
Mackay model : 0.0822
Octanol/air (Koa) model: 0.253
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.6376 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 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)
0.253 (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 : 185 L/kg (Kow method)
Log Koc: 2.267 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.365E-003 L/mol-sec
Kb Half-Life at pH 8: 3.451 years
Kb Half-Life at pH 7: 34.506 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.751 (BCF = 5.639 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.3329 days (HL = 0.0004646 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.218 (BCF = 1.653)
Log BAF Arnot-Gobas method (upper trophic) = 0.218 (BAF = 1.653)
log Kow used: 1.64 (estimated)
Volatilization from Water:
Henry LC: 6.2E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.281E+007 hours (5.339E+005 days)
Half-Life from Model Lake : 1.398E+008 hours (5.825E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 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 0.00116 1.28 1000
Water 18.4 360 1000
Soil 81.4 720 1000
Sediment 0.141 3.24e+003 0
Persistence Time: 752 hr