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CAS Num: 000150-13-0
SMILES : O=C(O)c(ccc(N)c1)c1
CHEM : Benzoic acid, 4-amino-
MOL FOR: C7 H7 N1 O2
MOL WT : 137.14
------------------------------ 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) = 0.96
Log Kow (Exper. database match) = 0.83
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 307.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.52E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00336 (Modified Grain method)
MP (exp database): 188.5 deg C
Subcooled liquid VP: 0.0013 mm Hg (25 deg C, Mod-Grain method)
: 0.173 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.683e+004
log Kow used: 0.83 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6110 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5539.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.83E-011 atm-m3/mole (3.88E-006 Pa-m3/mole)
Group Method: 1.86E-011 atm-m3/mole (1.88E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.702E-010 atm-m3/mole (2.738E-005 Pa-m3/mole)
VP: 2.52E-005 mm Hg (source: MPBPVP)
WS: 1.68E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.83 (exp database)
Log Kaw used: -8.805 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.635
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6254
Biowin2 (Non-Linear Model) : 0.8287
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8490 (weeks )
Biowin4 (Primary Survey Model) : 3.5492 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5563
Biowin6 (MITI Non-Linear Model): 0.5660
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4421
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): 0.173 Pa (0.0013 mm Hg)
Log Koa (Koawin est ): 9.635
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.73E-005
Octanol/air (Koa) model: 0.00106
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000625
Mackay model : 0.00138
Octanol/air (Koa) model: 0.0781
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.3784 E-12 cm3/molecule-sec
Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.179 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.001 (Junge-Pankow, Mackay avg)
0.0781 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 3.919 L/kg (Kow method)
Log Koc: 0.593 (Kow method)
Experimental Log Koc: 1.7 (database)
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) = -1.2848 days (HL = 0.0519 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.137 (BCF = 1.371)
Log BAF Arnot-Gobas method (upper trophic) = 0.137 (BAF = 1.371)
log Kow used: 0.83 (expkow database)
Volatilization from Water:
Henry LC: 1.86E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.686E+007 hours (1.536E+006 days)
Half-Life from Model Lake : 4.021E+008 hours (1.676E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.000399 6.36 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr