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CAS Number: 490-79-9
SMILES : O=C(O)c(c(O)ccc1O)c1
CHEM : Benzoic acid, 2,5-dihydroxy-
MOL FOR: C7 H6 O4
MOL WT : 154.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.76
Log Kow (Exper. database match) = 1.74
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.27E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.36E-005 (Modified Grain method)
MP (exp database): 199.5 deg C
Subcooled liquid VP: 2.26E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00302 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9034
log Kow used: 1.74 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5000 mg/L (5 deg C)
Exper. Ref: MERCK INDEX (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2381.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Salicylic Acid-acid
Quinone/Hydroquinone-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-012 atm-m3/mole (1.50E-007 Pa-m3/mole)
Group Method: 6.89E-016 atm-m3/mole (6.99E-011 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: 7.340E-012 atm-m3/mole (7.438E-007 Pa-m3/mole)
VP: 3.27E-007 mm Hg (source: MPBPVP)
WS: 9.03E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.74 (exp database)
Log Kaw used: -10.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.958
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0827
Biowin2 (Non-Linear Model) : 0.9937
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0592 (weeks )
Biowin4 (Primary Survey Model) : 3.7125 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7837
Biowin6 (MITI Non-Linear Model): 0.8651
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9768
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): 0.00301 Pa (2.26E-005 mm Hg)
Log Koa (Koawin est ): 11.958
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000996
Octanol/air (Koa) model: 0.223
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0347
Mackay model : 0.0738
Octanol/air (Koa) model: 0.947
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.2953 E-12 cm3/molecule-sec
Half-Life = 1.151 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.808 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0542 (Junge-Pankow, Mackay avg)
0.947 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.87 L/kg (MCI method)
Log Koc: 1.445 (MCI method)
Koc : 28.31 L/kg (Kow method)
Log Koc: 1.452 (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) = -1.9716 days (HL = 0.01068 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.335 (BCF = 2.163)
Log BAF Arnot-Gobas method (upper trophic) = 0.335 (BAF = 2.163)
log Kow used: 1.74 (expkow database)
Volatilization from Water:
Henry LC: 1.48E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.911E+008 hours (2.046E+007 days)
Half-Life from Model Lake : 5.358E+009 hours (2.232E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 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 3.69e-005 27.6 1000
Water 24.8 360 1000
Soil 75.1 720 1000
Sediment 0.0742 3.24e+003 0
Persistence Time: 690 hr