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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


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

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