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CAS Number: 948-65-2
SMILES : c1ccc2cc(c3ccccc3)nc2c1
CHEM : 1H-Indole, 2-phenyl-
MOL FOR: C14 H11 N1
MOL WT : 193.25
------------------------------ 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) = 3.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 367.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.3E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000124 (Modified Grain method)
MP (exp database): 190.5 deg C
Subcooled liquid VP: 5.05E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00673 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 25.94
log Kow used: 3.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4945 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.80E-008 atm-m3/mole (6.89E-003 Pa-m3/mole)
Group Method: 1.58E-007 atm-m3/mole (1.60E-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: 9.116E-009 atm-m3/mole (9.237E-004 Pa-m3/mole)
VP: 9.3E-007 mm Hg (source: MPBPVP)
WS: 25.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.82 (KowWin est)
Log Kaw used: -5.556 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.376
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7836
Biowin2 (Non-Linear Model) : 0.8873
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7941 (weeks )
Biowin4 (Primary Survey Model) : 3.5738 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2194
Biowin6 (MITI Non-Linear Model): 0.1357
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1000
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): 0.00673 Pa (5.05E-005 mm Hg)
Log Koa (Koawin est ): 9.376
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000446
Octanol/air (Koa) model: 0.000583
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0158
Mackay model : 0.0344
Octanol/air (Koa) model: 0.0446
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.3873 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.631 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0251 (Junge-Pankow, Mackay avg)
0.0446 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.982E+004 L/kg (MCI method)
Log Koc: 4.474 (MCI method)
Koc : 2065 L/kg (Kow method)
Log Koc: 3.315 (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 = 2.187 (BCF = 153.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1961 days (HL = 1.571 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.529 (BCF = 338.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.530 (BAF = 338.6)
log Kow used: 3.82 (estimated)
Volatilization from Water:
Henry LC: 1.58E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5153 hours (214.7 days)
Half-Life from Model Lake : 5.633E+004 hours (2347 days)
Removal In Wastewater Treatment:
Total removal: 22.58 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.31 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.104 1.26 1000
Water 19.3 360 1000
Soil 64.2 720 1000
Sediment 16.4 3.24e+003 0
Persistence Time: 555 hr