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CAS Number: 771-51-7
SMILES : C(#N)Cc(c(c(n1)ccc2)c2)c1
CHEM : 1H-Indole-3-acetonitrile
MOL FOR: C10 H8 N2
MOL WT : 156.19
------------------------------ 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) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000197 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0262 (Modified Grain method)
MP (exp database): 35-37 deg C
BP (exp database): 157-160 @ 0.2 mm Hg deg C
Subcooled liquid VP: 0.000242 mm Hg (25 deg C, Mod-Grain method)
: 0.0323 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1587
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 869.99 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzyl Nitriles
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.06E-010 atm-m3/mole (4.11E-005 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.551E-008 atm-m3/mole (2.585E-003 Pa-m3/mole)
VP: 0.000197 mm Hg (source: MPBPVP)
WS: 1.59E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (KowWin est)
Log Kaw used: -7.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.400
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9802
Biowin2 (Non-Linear Model) : 0.9957
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7716 (weeks )
Biowin4 (Primary Survey Model) : 3.5572 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3045
Biowin6 (MITI Non-Linear Model): 0.2187
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3516
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): 0.0323 Pa (0.000242 mm Hg)
Log Koa (Koawin est ): 9.400
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.3E-005
Octanol/air (Koa) model: 0.000617
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00335
Mackay model : 0.00738
Octanol/air (Koa) model: 0.047
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 149.4984 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.859 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00537 (Junge-Pankow, Mackay avg)
0.047 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1037 L/kg (MCI method)
Log Koc: 3.016 (MCI method)
Koc : 163.4 L/kg (Kow method)
Log Koc: 2.213 (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 = 0.739 (BCF = 5.477 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8667 days (HL = 0.1359 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.649 (BCF = 4.462)
Log BAF Arnot-Gobas method (upper trophic) = 0.649 (BAF = 4.462)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 4.06E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.802E+006 hours (7.509E+004 days)
Half-Life from Model Lake : 1.966E+007 hours (8.192E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 0.0068 1.72 1000
Water 16.6 360 1000
Soil 82.8 720 1000
Sediment 0.605 3.24e+003 0
Persistence Time: 762 hr