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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


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

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