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CAS Num: 000069-72-7
SMILES : O=C(O)c(c(O)ccc1)c1
CHEM : Benzoic acid, 2-hydroxy-
MOL FOR: C7 H6 O3
MOL WT : 138.12
------------------------------ 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) = 2.24
Log Kow (Exper. database match) = 2.26
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 298.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.19E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00425 (Modified Grain method)
MP (exp database): 158 deg C
BP (exp database): 211 @ 20 mm Hg deg C
VP (exp database): 8.20E-05 mm Hg (1.09E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.0017 mm Hg (25 deg C, exp database VP )
: 0.226 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3808
log Kow used: 2.26 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2240 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3634.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols-acid
Salicylic Acid-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-008 atm-m3/mole (1.44E-003 Pa-m3/mole)
Group Method: 5.60E-012 atm-m3/mole (5.68E-007 Pa-m3/mole)
Exper Database: 7.34E-09 atm-m3/mole (7.44E-004 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: 1.522E-009 atm-m3/mole (1.543E-004 Pa-m3/mole)
VP: 3.19E-005 mm Hg (source: MPBPVP)
WS: 3.81E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.26 (exp database)
Log Kaw used: -6.523 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.783
Log Koa (experimental database): 7.440
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9745
Biowin2 (Non-Linear Model) : 0.9876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0382 (weeks )
Biowin4 (Primary Survey Model) : 3.6959 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7753
Biowin6 (MITI Non-Linear Model): 0.8757
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8007
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): 0.227 Pa (0.0017 mm Hg)
Log Koa (Exp database): 7.440
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-005
Octanol/air (Koa) model: 6.76E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000478
Mackay model : 0.00106
Octanol/air (Koa) model: 0.000541
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.0001 E-12 cm3/molecule-sec
Half-Life = 0.823 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.873 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000768 (Junge-Pankow, Mackay avg)
0.000541 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.69 L/kg (MCI method)
Log Koc: 1.336 (MCI method)
Koc : 37.38 L/kg (Kow method)
Log Koc: 1.573 (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) = -1.0316 days (HL = 0.09298 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.078 (BCF = 11.96)
Log BAF Arnot-Gobas method (upper trophic) = 1.078 (BAF = 11.96)
log Kow used: 2.26 (expkow database)
Volatilization from Water:
Henry LC: 7.34E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 9.375E+004 hours (3906 days)
Half-Life from Model Lake : 1.023E+006 hours (4.262E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.57 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.47 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 0.137 19.7 1000
Water 26.8 360 1000
Soil 73 720 1000
Sediment 0.0735 3.24e+003 0
Persistence Time: 646 hr