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CAS Number: 933-67-5
SMILES : c1ccc2ccnc2c1C
CHEM : 7-Methylindole
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) = 2.56
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 2.54
Exper. Ref: RITTER,S ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0109 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.45 (Mean VP of Antoine & Grain methods)
MP (exp database): 5 deg C
BP (exp database): 267 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 616.2
log Kow used: 2.54 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 187.55 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.78E-007 atm-m3/mole (9.90E-002 Pa-m3/mole)
Group Method: 2.13E-006 atm-m3/mole (2.16E-001 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: 3.053E-006 atm-m3/mole (3.094E-001 Pa-m3/mole)
VP: 0.0109 mm Hg (source: MPBPVP)
WS: 616 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.54 (exp database)
Log Kaw used: -4.398 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.938
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7398
Biowin2 (Non-Linear Model) : 0.8485
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8344 (weeks )
Biowin4 (Primary Survey Model) : 3.5899 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4044
Biowin6 (MITI Non-Linear Model): 0.4126
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0128
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): 1.48 Pa (0.0111 mm Hg)
Log Koa (Koawin est ): 6.938
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-006
Octanol/air (Koa) model: 2.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-005
Mackay model : 0.000162
Octanol/air (Koa) model: 0.00017
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000118 (Junge-Pankow, Mackay avg)
0.00017 (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 : 160 L/kg (Kow method)
Log Koc: 2.204 (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 = 1.343 (BCF = 22.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2479 days (HL = 0.5651 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.503 (BCF = 31.83)
Log BAF Arnot-Gobas method (upper trophic) = 1.503 (BAF = 31.83)
log Kow used: 2.54 (expkow database)
Volatilization from Water:
Henry LC: 2.13E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 316 hours (13.17 days)
Half-Life from Model Lake : 3543 hours (147.6 days)
Removal In Wastewater Treatment:
Total removal: 3.33 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.11 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.131 1.28 1000
Water 24.5 360 1000
Soil 74.2 720 1000
Sediment 1.16 3.24e+003 0
Persistence Time: 463 hr