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CAS Number:
SMILES : c1cccc2c1cc(n2)Cc4cc3ccccc3n4
CHEM : 2-(1H-indol-2-ylmethyl)-1H-indole
MOL FOR: C17 H14 N2
MOL WT : 246.31
------------------------------ 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) = 4.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 427.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.69E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.59E-006 (Modified Grain method)
Subcooled liquid VP: 1.75E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000233 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3555
log Kow used: 4.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.36168 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-011 atm-m3/mole (1.31E-006 Pa-m3/mole)
Group Method: 2.18E-011 atm-m3/mole (2.21E-006 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: 5.187E-008 atm-m3/mole (5.256E-003 Pa-m3/mole)
VP: 5.69E-008 mm Hg (source: MPBPVP)
WS: 0.355 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.37 (KowWin est)
Log Kaw used: -9.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.645
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6850
Biowin2 (Non-Linear Model) : 0.5220
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5800 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4238 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0058
Biowin6 (MITI Non-Linear Model): 0.0291
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2400
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): 0.000233 Pa (1.75E-006 mm Hg)
Log Koa (Koawin est ): 13.645
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0129
Octanol/air (Koa) model: 10.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.317
Mackay model : 0.507
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.639 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.412 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.095E+005 L/kg (MCI method)
Log Koc: 5.491 (MCI method)
Koc : 6199 L/kg (Kow method)
Log Koc: 3.792 (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 = 2.551 (BCF = 356 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5245 days (HL = 3.346 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.945 (BCF = 882)
Log BAF Arnot-Gobas method (upper trophic) = 2.951 (BAF = 893.4)
log Kow used: 4.37 (estimated)
Volatilization from Water:
Henry LC: 2.18E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.215E+007 hours (1.756E+006 days)
Half-Life from Model Lake : 4.598E+008 hours (1.916E+007 days)
Removal In Wastewater Treatment:
Total removal: 49.06 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 48.59 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000145 1.28 1000
Water 3.64 900 1000
Soil 50.5 1.8e+003 1000
Sediment 45.9 8.1e+003 0
Persistence Time: 3.25e+003 hr