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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