This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 548-93-6
SMILES : Nc1c(O)cccc1C(=O)(O)
CHEM : 2-Amino-3-hydroxy benzoic acid
MOL FOR: C7 H7 N1 O3
MOL WT : 153.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 0.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 346.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000533 (Modified Grain method)
Subcooled liquid VP: 4.37E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00583 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.297e+004
log Kow used: 0.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 588.61 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Hindered)-acid
Phenols-acid
Phenol Amines -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.99E-015 atm-m3/mole (4.04E-010 Pa-m3/mole)
Group Method: 2.28E-015 atm-m3/mole (2.31E-010 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: 6.214E-011 atm-m3/mole (6.297E-006 Pa-m3/mole)
VP: 4E-006 mm Hg (source: MPBPVP)
WS: 1.3E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.88 (KowWin est)
Log Kaw used: -12.787 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.667
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7336
Biowin2 (Non-Linear Model) : 0.9053
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8701 (weeks )
Biowin4 (Primary Survey Model) : 3.5659 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5647
Biowin6 (MITI Non-Linear Model): 0.5429
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6183
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): 0.00583 Pa (4.37E-005 mm Hg)
Log Koa (Koawin est ): 13.667
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000515
Octanol/air (Koa) model: 11.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0183
Mackay model : 0.0396
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.0997 E-12 cm3/molecule-sec
Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.568 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0289 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.66 L/kg (MCI method)
Log Koc: 1.028 (MCI method)
Koc : 6.134 L/kg (Kow method)
Log Koc: 0.788 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0490 days (HL = 0.008934 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.040 (BCF = 1.096)
Log BAF Arnot-Gobas method (upper trophic) = 0.040 (BAF = 1.096)
log Kow used: 0.88 (estimated)
Volatilization from Water:
Henry LC: 2.28E-015 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.178E+011 hours (1.324E+010 days)
Half-Life from Model Lake : 3.467E+012 hours (1.444E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.88 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 4.94e-008 9.13 1000
Water 30.2 360 1000
Soil 69.7 720 1000
Sediment 0.0689 3.24e+003 0
Persistence Time: 643 hr