SMILES : c1ccc2ccnc2c1
CHEM : 1H-Indole
CAS NUM: 000120-72-9
MOL FOR: C8 H7 N1
MOL WT : 117.15
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
MP (exp database): 52.5 deg C
BP (exp database): 254 deg C
VP (exp database): 1.22E-02 mm Hg at 25 deg C
Subcooled liquid VP: 0.0228 mm Hg (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
Wat Sol (Exper. database match) = 3560.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.86E-007 atm-m3/mole
Group Method: 1.99E-006 atm-m3/mole
Exper Database: 5.28E-07 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.220E-006 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 996.2
Log Koc: 2.998
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.948 (BCF = 8.867)
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: 1803 hours (75.14 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 0.145 1.29 1000
Water 30.4 360 1000
Soil 69.3 720 1000
Sediment 0.126 3.24e+003 0
Persistence Time: 425 hr