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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