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CAS Num: 000120-72-9
SMILES : c1ccc2ccnc2c1
CHEM : 1H-Indole
MOL FOR: C8 H7 N1
MOL WT : 117.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.05
Log Kow (Exper. database match) = 2.14
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 250.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0121 (Modified Grain method)
VP (Pa, 25 deg C) : 1.61 (Modified Grain method)
MP (exp database): 52.5 deg C
BP (exp database): 254 deg C
VP (exp database): 1.22E-02 mm Hg (1.63E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.0228 mm Hg (25 deg C, exp database VP )
: 3.04 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1529
log Kow used: 2.14 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3560 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 561.53 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.86E-007 atm-m3/mole (8.98E-002 Pa-m3/mole)
Group Method: 1.99E-006 atm-m3/mole (2.01E-001 Pa-m3/mole)
Exper Database: 5.28E-07 atm-m3/mole (5.35E-002 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: 1.220E-006 atm-m3/mole (1.236E-001 Pa-m3/mole)
VP: 0.0121 mm Hg (source: MPBPVP)
WS: 1.53E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.14 (exp database)
Log Kaw used: -4.666 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.806
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6918
Biowin2 (Non-Linear Model) : 0.7933
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9403 (weeks )
Biowin4 (Primary Survey Model) : 3.6787 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4129
Biowin6 (MITI Non-Linear Model): 0.4662
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2635
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): 3.04 Pa (0.0228 mm Hg)
Log Koa (Koawin est ): 6.806
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.87E-007
Octanol/air (Koa) model: 1.57E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.56E-005
Mackay model : 7.89E-005
Octanol/air (Koa) model: 0.000126
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 154.0000 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):
5.73E-005 (Junge-Pankow, Mackay avg)
0.000126 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 847.4 L/kg (MCI method)
Log Koc: 2.928 (MCI method)
Koc : 71.93 L/kg (Kow method)
Log Koc: 1.857 (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 v3.00):
Log BCF from regression-based method = 1.079 (BCF = 11.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1594 days (HL = 0.6929 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.161 (BCF = 14.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.161 (BAF = 14.48)
log Kow used: 2.14 (expkow database)
Volatilization from Water:
Henry LC: 5.28E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1201 hours (50.05 days)
Half-Life from Model Lake : 1.32E+004 hours (549.8 days)
Removal In Wastewater Treatment:
Total removal: 2.43 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.30 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.13 1.29 1000
Water 24.8 360 1000
Soil 74.3 720 1000
Sediment 0.761 3.24e+003 0
Persistence Time: 463 hr