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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