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CAS Num: 000149-91-7
SMILES : O=C(O)c(cc(O)c(O)c1O)c1
CHEM : Benzoic acid, 3,4,5-trihydroxy-
MOL FOR: C7 H6 O5
MOL WT : 170.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.86
Log Kow (Exper. database match) = 0.70
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 373.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.02E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-006 (Modified Grain method)
MP (exp database): 253 dec deg C
Subcooled liquid VP: 2.44E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000325 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.895e+004
log Kow used: 0.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.19e+004 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21675 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-019 atm-m3/mole (1.24E-014 Pa-m3/mole)
Group Method: 8.48E-020 atm-m3/mole (8.59E-015 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: 3.045E-014 atm-m3/mole (3.086E-009 Pa-m3/mole)
VP: 8.02E-009 mm Hg (source: MPBPVP)
WS: 5.9E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.70 (exp database)
Log Kaw used: -17.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.002
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1908
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0802 (weeks )
Biowin4 (Primary Survey Model) : 3.7291 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7921
Biowin6 (MITI Non-Linear Model): 0.8538
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1530
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): 0.000325 Pa (2.44E-006 mm Hg)
Log Koa (Koawin est ): 18.002
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00922
Octanol/air (Koa) model: 2.47E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.25
Mackay model : 0.425
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.9243 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.189 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.337 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.52 L/kg (MCI method)
Log Koc: 1.563 (MCI method)
Koc : 11.05 L/kg (Kow method)
Log Koc: 1.043 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0714 days (HL = 0.0008485 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.006 (BCF = 0.9865)
Log BAF Arnot-Gobas method (upper trophic) = -0.006 (BAF = 0.9865)
log Kow used: 0.70 (expkow database)
Volatilization from Water:
Henry LC: 8.48E-020 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.005E+015 hours (3.752E+014 days)
Half-Life from Model Lake : 9.824E+016 hours (4.093E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 1.15e-011 2.38 1000
Water 23.4 360 1000
Soil 76.6 720 1000
Sediment 0.0782 3.24e+003 0
Persistence Time: 704 hr