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CAS Num: 067860-00-8

SMILES : OC(CCCC(CC(C(c(c(N1)ccc2)c2)C=1)C(c(c(N3)ccc4)c4)C=3)C)(C)C

CHEM : 1H-Indole-3-heptanol,

MOL FOR: C26 H32 N2 O1

MOL WT : 388.56

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 6.56

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 486.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 206.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.62E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 7.49E-010 (Modified Grain method)

Subcooled liquid VP: 4.7E-010 mm Hg (25 deg C, Mod-Grain method)

: 6.26E-008 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.009064

log Kow used: 6.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0073802 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.94E-009 atm-m3/mole (4.00E-004 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: 3.170E-010 atm-m3/mole (3.212E-005 Pa-m3/mole)

VP: 5.62E-012 mm Hg (source: MPBPVP)

WS: 0.00906 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.56 (KowWin est)

Log Kaw used: -6.793 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.353

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4880

Biowin2 (Non-Linear Model) : 0.0440

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9787 (months )

Biowin4 (Primary Survey Model) : 2.9966 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.2075

Biowin6 (MITI Non-Linear Model): 0.0041

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8119

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): 6.27E-008 Pa (4.7E-010 mm Hg)

Log Koa (Koawin est ): 13.353

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 47.9

Octanol/air (Koa) model: 5.53

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.999

Mackay model : 1

Octanol/air (Koa) model: 0.998

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.4510 E-12 cm3/molecule-sec

Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.837 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.998 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.461E+006 L/kg (MCI method)

Log Koc: 6.539 (MCI method)

Koc : 1.387E+004 L/kg (Kow method)

Log Koc: 4.142 (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 v3.00):

Log BCF from regression-based method = 3.993 (BCF = 9843 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.3590 days (HL = 22.85 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.625 (BCF = 4221)

Log BAF Arnot-Gobas method (upper trophic) = 5.279 (BAF = 1.903e+005)

log Kow used: 6.56 (estimated)

Volatilization from Water:

Henry LC: 3.94E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.929E+005 hours (1.221E+004 days)

Half-Life from Model Lake : 3.196E+006 hours (1.332E+005 days)

Removal In Wastewater Treatment:

Total removal: 93.51 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.74 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 0.0519 7.68 1000

Water 1.48 1.44e+003 1000

Soil 34 2.88e+003 1000

Sediment 64.5 1.3e+004 0

Persistence Time: 4.92e+003 hr

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