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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

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