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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