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CAS Number: 87-52-5
SMILES : N(Cc(c(c(n1)ccc2)c2)c1)(C)C
CHEM : 1H-Indole-3-methanamine, N,N-dimethyl-
MOL FOR: C11 H14 N2
MOL WT : 174.25
------------------------------ 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) = 1.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.24E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00965 (Modified Grain method)
MP (exp database): 138.5 deg C
Subcooled liquid VP: 0.00101 mm Hg (25 deg C, Mod-Grain method)
: 0.134 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.44e+004
log Kow used: 1.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3180.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.85E-010 atm-m3/mole (4.91E-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: 4.825E-010 atm-m3/mole (4.889E-005 Pa-m3/mole)
VP: 7.24E-005 mm Hg (source: MPBPVP)
WS: 3.44E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.45 (KowWin est)
Log Kaw used: -7.703 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.153
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4593
Biowin2 (Non-Linear Model) : 0.1560
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5593 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3083 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0951
Biowin6 (MITI Non-Linear Model): 0.0558
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8824
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): 0.135 Pa (0.00101 mm Hg)
Log Koa (Koawin est ): 9.153
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-005
Octanol/air (Koa) model: 0.000349
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000804
Mackay model : 0.00178
Octanol/air (Koa) model: 0.0272
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 277.2158 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.780 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00129 (Junge-Pankow, Mackay avg)
0.0272 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1701 L/kg (MCI method)
Log Koc: 3.231 (MCI method)
Koc : 45.9 L/kg (Kow method)
Log Koc: 1.662 (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 = 0.625 (BCF = 4.218 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4128 days (HL = 0.03866 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.406 (BCF = 2.549)
Log BAF Arnot-Gobas method (upper trophic) = 0.406 (BAF = 2.549)
log Kow used: 1.45 (estimated)
Volatilization from Water:
Henry LC: 4.85E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.594E+006 hours (6.64E+004 days)
Half-Life from Model Lake : 1.738E+007 hours (7.243E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 0.0033 0.926 1000
Water 11.9 900 1000
Soil 86.9 1.8e+003 1000
Sediment 1.14 8.1e+003 0
Persistence Time: 1.75e+003 hr