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CAS Num: 000532-32-1
SMILES : [Na]OC(=O)c1ccccc1
CHEM : Benzoic acid, sodium salt
MOL FOR: C7 H5 O2 Na1
MOL WT : 144.11
------------------------------ 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) = -2.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 464.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 192.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.67E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.89E-007 (Modified Grain method)
MP (exp database): >300 deg C
Subcooled liquid VP: 2.09E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.79E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.27 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5.56e+005 mg/L (25 deg C)
Exper. Ref: BUDAVARI,S ET AL. (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7748.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-007 atm-m3/mole (1.10E-002 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: 6.959E-016 atm-m3/mole (7.051E-011 Pa-m3/mole)
VP: 3.67E-009 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: -2.27 (KowWin est)
Log Kaw used: -5.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.081
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9944
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0392 (weeks )
Biowin4 (Primary Survey Model) : 3.6842 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7669
Biowin6 (MITI Non-Linear Model): 0.8855
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8427
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): 2.79E-005 Pa (2.09E-007 mm Hg)
Log Koa (Koawin est ): 3.081
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.108
Octanol/air (Koa) model: 2.96E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.795
Mackay model : 0.896
Octanol/air (Koa) model: 2.37E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.7775 E-12 cm3/molecule-sec
Half-Life = 6.018 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 72.211 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.846 (Junge-Pankow, Mackay avg)
2.37E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.55 L/kg (MCI method)
Log Koc: 1.219 (MCI method)
Koc : 0.07945 L/kg (Kow method)
Log Koc: -1.100 (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) = -1.0309 days (HL = 0.09313 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.799 (BCF = 6.296)
Log BAF Arnot-Gobas method (upper trophic) = 0.799 (BAF = 6.296)
log Kow used: 1.87 (expkow database)
Volatilization from Water:
Henry LC: 1.09E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6449 hours (268.7 days)
Half-Life from Model Lake : 7.046E+004 hours (2936 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.4 144 1000
Water 29.6 360 1000
Soil 68.9 720 1000
Sediment 0.0749 3.24e+003 0
Persistence Time: 576 hr