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CAS Num: 067801-16-5

SMILES : n(c(c(c1)ccc2)c2)(c1)C(n(c(c(c3)ccc4)c4)c3)CC(CCC=C(C)C)C

CHEM : 1H-Indole, 1,1 -(3,7-dimethyl-6-octenylidene)bis-

MOL FOR: C26 H30 N2

MOL WT : 370.54

------------------------------ 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) = 8.49

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

Boiling Pt (deg C): 496.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 199.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.85E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 6.47E-008 (Modified Grain method)

Subcooled liquid VP: 3.4E-008 mm Hg (25 deg C, Mod-Grain method)

: 4.54E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.044e-005

log Kow used: 8.49 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00020881 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.45E-008 atm-m3/mole (6.53E-003 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: 1.157E-005 atm-m3/mole (1.172E+000 Pa-m3/mole)

VP: 4.85E-010 mm Hg (source: MPBPVP)

WS: 2.04E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.49 (KowWin est)

Log Kaw used: -5.579 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.069

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5711

Biowin2 (Non-Linear Model) : 0.0951

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3803 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3131 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.2373

Biowin6 (MITI Non-Linear Model): 0.0039

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8750

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): 4.53E-006 Pa (3.4E-008 mm Hg)

Log Koa (Koawin est ): 14.069

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

Mackay model : 0.662

Octanol/air (Koa) model: 28.8

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.96

Mackay model : 0.981

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 296.6354 E-12 cm3/molecule-sec

Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.962 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.971 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.078E+007 L/kg (MCI method)

Log Koc: 7.706 (MCI method)

Koc : 2.334E+007 L/kg (Kow method)

Log Koc: 7.368 (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 = 3.396 (BCF = 2489 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.6859 days (HL = 485.1 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.054 (BCF = 1132)

Log BAF Arnot-Gobas method (upper trophic) = 6.625 (BAF = 4.214e+006)

log Kow used: 8.49 (estimated)

Volatilization from Water:

Henry LC: 6.45E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.748E+004 hours (728.1 days)

Half-Life from Model Lake : 1.908E+005 hours (7950 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.00571 0.368 1000

Water 2.11 900 1000

Soil 28.9 1.8e+003 1000

Sediment 69 8.1e+003 0

Persistence Time: 3.03e+003 hr

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