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CAS Number: 1863-63-4

SMILES : N(H)(H)(H)(H)OC(=O)c1ccccc1

CHEM : Benzoic acid, ammonium salt

MOL FOR: C7 H9 N1 O2

MOL WT : 139.16

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = -1.33

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 388.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 154.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.65E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 3.53E-005 (Modified Grain method)

MP (exp database): 194.5 deg C

Subcooled liquid VP: 1.6E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00214 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: -1.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5632.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.21E-016 atm-m3/mole (5.28E-011 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: 4.852E-014 atm-m3/mole (4.917E-009 Pa-m3/mole)

VP: 2.65E-007 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: -1.33 (KowWin est)

Log Kaw used: -13.672 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.342

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8094

Biowin2 (Non-Linear Model) : 0.9444

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9137 (weeks )

Biowin4 (Primary Survey Model) : 3.6519 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3300

Biowin6 (MITI Non-Linear Model): 0.3462

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1394

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00213 Pa (1.6E-005 mm Hg)

Log Koa (Koawin est ): 12.342

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00141

Octanol/air (Koa) model: 0.54

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0483

Mackay model : 0.101

Octanol/air (Koa) model: 0.977

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):

0.0747 (Junge-Pankow, Mackay avg)

0.977 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 33.08 L/kg (MCI method)

Log Koc: 1.520 (MCI method)

Koc : 0.9123 L/kg (Kow method)

Log Koc: -0.040 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.534E+000 L/mol-sec

Kb Half-Life at pH 8: 5.229 days

Kb Half-Life at pH 7: 52.286 days

(Total Kb applies only to esters, carbmates, alkyl halides)

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) = -2.0029 days (HL = 0.009933 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8944)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8944)

log Kow used: -1.33 (estimated)

Volatilization from Water:

Henry LC: 5.21E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.326E+012 hours (5.524E+010 days)

Half-Life from Model Lake : 1.446E+013 hours (6.026E+011 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 1.2e-008 144 1000

Water 23.9 360 1000

Soil 76.1 720 1000

Sediment 0.0765 3.24e+003 0

Persistence Time: 699 hr

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