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CAS Num: 068527-79-7

SMILES : OC(CCCC(C=Cn(c(c(c1)ccc2)c2)c1)C)(C)C

CHEM : 7-Octen-2-ol, 8-(1H-indol-1-yl)-2,6-dimethyl-

MOL FOR: C18 H25 N1 O1

MOL WT : 271.41

------------------------------ 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) = 5.16

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

Boiling Pt (deg C): 383.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 133.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.61E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 6.15E-006 (Modified Grain method)

Subcooled liquid VP: 5.66E-007 mm Hg (25 deg C, Mod-Grain method)

: 7.54E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.7066

log Kow used: 5.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.8627 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Pyrazoles/Pyrroles

Vinyl/Allyl Amines

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

Bond Method : 4.66E-009 atm-m3/mole (4.72E-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: 2.330E-008 atm-m3/mole (2.361E-003 Pa-m3/mole)

VP: 4.61E-008 mm Hg (source: MPBPVP)

WS: 0.707 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.16 (KowWin est)

Log Kaw used: -6.720 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.880

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4344

Biowin2 (Non-Linear Model) : 0.0712

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3873 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3027 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1328

Biowin6 (MITI Non-Linear Model): 0.0529

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5444

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): 7.55E-005 Pa (5.66E-007 mm Hg)

Log Koa (Koawin est ): 11.880

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

Mackay model : 0.0398

Octanol/air (Koa) model: 0.186

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.589

Mackay model : 0.761

Octanol/air (Koa) model: 0.937

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 221.3187 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 228.9187 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.561 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.675 (Junge-Pankow, Mackay avg)

0.937 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.625E+004 L/kg (MCI method)

Log Koc: 4.211 (MCI method)

Koc : 2332 L/kg (Kow method)

Log Koc: 3.368 (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 = 3.070 (BCF = 1175 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8884 days (HL = 7.734 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.387 (BCF = 2438)

Log BAF Arnot-Gobas method (upper trophic) = 3.519 (BAF = 3302)

log Kow used: 5.16 (estimated)

Volatilization from Water:

Henry LC: 4.66E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.07E+005 hours (8624 days)

Half-Life from Model Lake : 2.258E+006 hours (9.409E+004 days)

Removal In Wastewater Treatment:

Total removal: 82.17 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 81.46 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 0.0241 0.901 1000

Water 13.2 900 1000

Soil 74.5 1.8e+003 1000

Sediment 12.3 8.1e+003 0

Persistence Time: 1.39e+003 hr

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