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CAS Number: 700-06-1
SMILES : c1ccc2ncc(CO)c2c1
CHEM : Indole-3-carbinol
MOL FOR: C9 H9 N1 O1
MOL WT : 147.18
------------------------------ 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) = 1.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 322.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.32E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000843 (Modified Grain method)
MP (exp database): 96-99 deg C
Subcooled liquid VP: 3.08E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00411 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8339
log Kow used: 1.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12301 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.57E-011 atm-m3/mole (3.62E-006 Pa-m3/mole)
Group Method: 1.73E-011 atm-m3/mole (1.75E-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: 1.468E-010 atm-m3/mole (1.487E-005 Pa-m3/mole)
VP: 6.32E-006 mm Hg (source: MPBPVP)
WS: 8.34E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.14 (KowWin est)
Log Kaw used: -8.836 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.976
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8362
Biowin2 (Non-Linear Model) : 0.8846
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0339 (weeks )
Biowin4 (Primary Survey Model) : 3.7648 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4208
Biowin6 (MITI Non-Linear Model): 0.4396
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4844
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): 0.00411 Pa (3.08E-005 mm Hg)
Log Koa (Koawin est ): 9.976
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000731
Octanol/air (Koa) model: 0.00232
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0257
Mackay model : 0.0552
Octanol/air (Koa) model: 0.157
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.4090 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):
0.0405 (Junge-Pankow, Mackay avg)
0.157 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 127.3 L/kg (MCI method)
Log Koc: 2.105 (MCI method)
Koc : 13.94 L/kg (Kow method)
Log Koc: 1.144 (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 = 0.162 (BCF = 1.451 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2090 days (HL = 0.06181 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.278 (BCF = 1.898)
Log BAF Arnot-Gobas method (upper trophic) = 0.278 (BAF = 1.898)
log Kow used: 1.14 (estimated)
Volatilization from Water:
Henry LC: 1.73E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.106E+007 hours (1.711E+006 days)
Half-Life from Model Lake : 4.479E+008 hours (1.866E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.000323 1.26 1000
Water 18.7 360 1000
Soil 81.1 720 1000
Sediment 0.129 3.24e+003 0
Persistence Time: 751 hr