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CAS Number: 879-37-8

SMILES : c(ccc1c2CC(=O)N)cc1nc2

CHEM : 1H-INDOLE-3-ACETAMIDE

MOL FOR: C10 H10 N2 O1

MOL WT : 174.20

------------------------------ 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) = 0.61

Log Kow (Exper. database match) = 0.75

Exper. Ref: BIOBYTE STARLIST (2009)

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

Boiling Pt (deg C): 392.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 154.48 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.07E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 8.1E-005 (Modified Grain method)

Subcooled liquid VP: 1.28E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.344e+004

log Kow used: 0.75 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8008.6 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides

Pyrazoles/Pyrroles

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

Bond Method : 1.48E-013 atm-m3/mole (1.50E-008 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: 1.035E-011 atm-m3/mole (1.049E-006 Pa-m3/mole)

VP: 6.07E-007 mm Hg (source: MPBPVP)

WS: 1.34E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.75 (exp database)

Log Kaw used: -11.218 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.968

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9294

Biowin2 (Non-Linear Model) : 0.9782

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6851 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7333 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3059

Biowin6 (MITI Non-Linear Model): 0.2421

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3307

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): 0.00171 Pa (1.28E-005 mm Hg)

Log Koa (Koawin est ): 11.968

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

Mackay model : 0.00176

Octanol/air (Koa) model: 0.228

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0597

Mackay model : 0.123

Octanol/air (Koa) model: 0.948

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 202.7005 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.633 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0915 (Junge-Pankow, Mackay avg)

0.948 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 693.5 L/kg (MCI method)

Log Koc: 2.841 (MCI method)

Koc : 21.68 L/kg (Kow method)

Log Koc: 1.336 (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) = -1.7529 days (HL = 0.01766 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.055 (BCF = 1.134)

Log BAF Arnot-Gobas method (upper trophic) = 0.055 (BAF = 1.134)

log Kow used: 0.75 (expkow database)

Volatilization from Water:

Henry LC: 1.48E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.221E+009 hours (2.176E+008 days)

Half-Life from Model Lake : 5.696E+010 hours (2.373E+009 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 1.2e-006 1.27 1000

Water 12.1 900 1000

Soil 87.4 1.8e+003 1000

Sediment 0.465 8.1e+003 0

Persistence Time: 1.81e+003 hr

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