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CAS Number: 54-21-7
SMILES : Oc1ccccc1C(=O)O([Na])
CHEM : Benzoic acid, 2-hydroxy-, monosodium salt
MOL FOR: C7 H5 O3 Na1
MOL WT : 160.11
------------------------------ 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) = -1.49
Log Kow (Exper. database match) = -1.43
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 499.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.63E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.84E-009 (Modified Grain method)
MP (exp database): 213 dec deg C
Subcooled liquid VP: 3.63E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.83E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.43 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.25e+005 mg/L (25 deg C)
Exper. Ref: CRC HANDBOOK CHEM (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9372.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.43E-008 atm-m3/mole (1.45E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.647E-018 atm-m3/mole (7.749E-013 Pa-m3/mole)
VP: 3.63E-011 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.43 (exp database)
Log Kaw used: -6.233 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.803
Log Koa (experimental database): None
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): 4.84E-007 Pa (3.63E-009 mm Hg)
Log Koa (Koawin est ): 4.803
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.2
Octanol/air (Koa) model: 1.56E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1.25E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.5209 E-12 cm3/molecule-sec
Half-Life = 0.350 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.205 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1.25E-006 (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 : 0.3401 L/kg (Kow method)
Log Koc: -0.468 (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) = -1.0880 days (HL = 0.08166 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.055 (BCF = 11.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.055 (BAF = 11.34)
log Kow used: 2.26 (expkow database)
Volatilization from Water:
Henry LC: 1.43E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.181E+004 hours (2159 days)
Half-Life from Model Lake : 5.653E+005 hours (2.355E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.582 8.41 1000
Water 31.8 360 1000
Soil 67.6 720 1000
Sediment 0.087 3.24e+003 0
Persistence Time: 472 hr