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CAS Number: 603-76-9
SMILES : c1ccc2ccn(C)c2c1
CHEM : 1H-Indole, 1-methyl-
MOL FOR: C9 H9 N1
MOL WT : 131.18
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.60
Log Kow (Exper. database match) = 2.72
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 235.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0471 (Modified Grain method)
VP (Pa, 25 deg C) : 6.27 (Modified Grain method)
BP (exp database): 237 deg C
Subcooled liquid VP: 0.0517 mm Hg (25 deg C, Mod-Grain method)
: 6.89 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 432.5
log Kow used: 2.72 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 300.07 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-005 atm-m3/mole (1.91E+000 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: 1.880E-005 atm-m3/mole (1.905E+000 Pa-m3/mole)
VP: 0.0471 mm Hg (source: MPBPVP)
WS: 433 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.72 (exp database)
Log Kaw used: -3.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.832
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6851
Biowin2 (Non-Linear Model) : 0.7588
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9093 (weeks )
Biowin4 (Primary Survey Model) : 3.6585 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3716
Biowin6 (MITI Non-Linear Model): 0.3726
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1839
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): 6.89 Pa (0.0517 mm Hg)
Log Koa (Koawin est ): 5.832
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.35E-007
Octanol/air (Koa) model: 1.67E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.57E-005
Mackay model : 3.48E-005
Octanol/air (Koa) model: 1.33E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 154.1360 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.833 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.53E-005 (Junge-Pankow, Mackay avg)
1.33E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1387 L/kg (MCI method)
Log Koc: 3.142 (MCI method)
Koc : 229.2 L/kg (Kow method)
Log Koc: 2.360 (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 = 1.462 (BCF = 28.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2280 days (HL = 1.691 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.718 (BCF = 52.2)
Log BAF Arnot-Gobas method (upper trophic) = 1.718 (BAF = 52.2)
log Kow used: 2.72 (expkow database)
Volatilization from Water:
Henry LC: 1.89E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 36.65 hours (1.527 days)
Half-Life from Model Lake : 495.8 hours (20.66 days)
Removal In Wastewater Treatment:
Total removal: 4.89 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.77 percent
Total to Air: 1.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.182 1.67 1000
Water 23.7 360 1000
Soil 75 720 1000
Sediment 1.11 3.24e+003 0
Persistence Time: 456 hr