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CAS Number: 1477-50-5

SMILES : c1ccc2cc(C(=O)O)nc2c1

CHEM : 1H-Indole-2-carboxylic acid

MOL FOR: C9 H7 N1 O2

MOL WT : 161.16

------------------------------ 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) = 1.94

Log Kow (Exper. database match) = 2.31

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 351.72 (Adapted Stein & Brown method)

Melting Pt (deg C): 125.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.5E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000199 (Modified Grain method)

MP (exp database): 205-208 deg C

Subcooled liquid VP: 0.00012 mm Hg (25 deg C, Mod-Grain method)

: 0.016 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 719.9

log Kow used: 2.31 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 550.29 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Pyrazoles/Pyrroles -acid

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

Bond Method : 1.78E-011 atm-m3/mole (1.81E-006 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: 4.418E-010 atm-m3/mole (4.477E-005 Pa-m3/mole)

VP: 1.5E-006 mm Hg (source: MPBPVP)

WS: 720 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.31 (exp database)

Log Kaw used: -9.138 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.448

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8477

Biowin2 (Non-Linear Model) : 0.9586

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9309 (weeks )

Biowin4 (Primary Survey Model) : 3.6230 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6507

Biowin6 (MITI Non-Linear Model): 0.7148

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6245

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): 0.016 Pa (0.00012 mm Hg)

Log Koa (Koawin est ): 11.448

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

Mackay model : 0.000188

Octanol/air (Koa) model: 0.0689

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00673

Mackay model : 0.0148

Octanol/air (Koa) model: 0.846

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 57.5418 E-12 cm3/molecule-sec

Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.231 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0108 (Junge-Pankow, Mackay avg)

0.846 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 96.22 L/kg (MCI method)

Log Koc: 1.983 (MCI method)

Koc : 27.13 L/kg (Kow method)

Log Koc: 1.433 (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) = -0.4863 days (HL = 0.3263 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.269 (BCF = 18.6)

Log BAF Arnot-Gobas method (upper trophic) = 1.269 (BAF = 18.6)

log Kow used: 2.31 (expkow database)

Volatilization from Water:

Henry LC: 1.78E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.176E+007 hours (1.74E+006 days)

Half-Life from Model Lake : 4.555E+008 hours (1.898E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.66 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.56 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 0.000346 4.46 1000

Water 19.5 360 1000

Soil 80.4 720 1000

Sediment 0.111 3.24e+003 0

Persistence Time: 744 hr

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