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CAS Number: 321-14-2
SMILES : O=C(O)c(c(O)ccc1CL)c1
CHEM : Benzoic acid, 5-chloro-2-hydroxy-
MOL FOR: C7 H5 CL1 O3
MOL WT : 172.57
------------------------------ 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) = 2.89
Log Kow (Exper. database match) = 3.09
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.01E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000802 (Modified Grain method)
MP (exp database): 171.5 deg C
Subcooled liquid VP: 0.000197 mm Hg (25 deg C, Mod-Grain method)
: 0.0263 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 522.2
log Kow used: 3.09 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+004 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 922.99 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 : 1.05E-008 atm-m3/mole (1.07E-003 Pa-m3/mole)
Group Method: 4.77E-012 atm-m3/mole (4.83E-007 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: 2.613E-009 atm-m3/mole (2.648E-004 Pa-m3/mole)
VP: 6.01E-006 mm Hg (source: MPBPVP)
WS: 522 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (exp database)
Log Kaw used: -6.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.457
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7756
Biowin2 (Non-Linear Model) : 0.8669
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7555 (weeks )
Biowin4 (Primary Survey Model) : 3.4809 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6708
Biowin6 (MITI Non-Linear Model): 0.6499
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4938
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): 0.0263 Pa (0.000197 mm Hg)
Log Koa (Koawin est ): 9.457
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000114
Octanol/air (Koa) model: 0.000703
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00411
Mackay model : 0.00905
Octanol/air (Koa) model: 0.0533
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.2630 E-12 cm3/molecule-sec
Half-Life = 2.509 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 30.109 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00658 (Junge-Pankow, Mackay avg)
0.0533 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 34.81 L/kg (MCI method)
Log Koc: 1.542 (MCI method)
Koc : 107.6 L/kg (Kow method)
Log Koc: 2.032 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7534 days (HL = 0.1764 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.667 (BCF = 46.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.667 (BAF = 46.45)
log Kow used: 3.09 (expkow database)
Volatilization from Water:
Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.325E+004 hours (3052 days)
Half-Life from Model Lake : 7.992E+005 hours (3.33E+004 days)
Removal In Wastewater Treatment:
Total removal: 6.53 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.40 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 0.195 60.2 1000
Water 24.1 360 1000
Soil 75.7 720 1000
Sediment 0.0788 3.24e+003 0
Persistence Time: 678 hr