This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 526-55-6
SMILES : OCCc(c(c(n1)ccc2)c2)c1
CHEM : 1H-Indole-3-ethanol
MOL FOR: C10 H11 N1 O1
MOL WT : 161.21
------------------------------ 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) = 1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 335.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 100.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.49E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000865 (Modified Grain method)
MP (exp database): 59 deg C
Subcooled liquid VP: 1.34E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00179 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2749
log Kow used: 1.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3912.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.75E-011 atm-m3/mole (4.81E-006 Pa-m3/mole)
Group Method: 3.79E-011 atm-m3/mole (3.84E-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: 5.008E-010 atm-m3/mole (5.074E-005 Pa-m3/mole)
VP: 6.49E-006 mm Hg (source: MPBPVP)
WS: 2.75E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (KowWin est)
Log Kaw used: -8.712 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.342
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8842
Biowin2 (Non-Linear Model) : 0.9179
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9280 (weeks )
Biowin4 (Primary Survey Model) : 3.6761 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4285
Biowin6 (MITI Non-Linear Model): 0.4456
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3959
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): 0.00179 Pa (1.34E-005 mm Hg)
Log Koa (Koawin est ): 10.342
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00168
Octanol/air (Koa) model: 0.0054
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0572
Mackay model : 0.118
Octanol/air (Koa) model: 0.301
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.3097 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.625 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0878 (Junge-Pankow, Mackay avg)
0.301 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 231.9 L/kg (MCI method)
Log Koc: 2.365 (MCI method)
Koc : 26.02 L/kg (Kow method)
Log Koc: 1.415 (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 = 0.486 (BCF = 3.061 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8918 days (HL = 0.1283 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.648 (BCF = 4.451)
Log BAF Arnot-Gobas method (upper trophic) = 0.648 (BAF = 4.451)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 3.79E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.961E+007 hours (8.173E+005 days)
Half-Life from Model Lake : 2.14E+008 hours (8.916E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.02 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 0.000688 1.25 1000
Water 17.6 360 1000
Soil 82.2 720 1000
Sediment 0.188 3.24e+003 0
Persistence Time: 763 hr