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CAS Num: 067801-37-0
SMILES : n(c(c(c1)ccc2)c2)(c1)C(n(c(c(c3)ccc4)c4)c3)Cc(cccc5)c5
CHEM : 1H-Indole, 1,1 -(2-phenylethylidene)bis-
MOL FOR: C24 H20 N2
MOL WT : 336.44
------------------------------ 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) = 6.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 494.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.58E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 6.11E-008 (Modified Grain method)
Subcooled liquid VP: 3.84E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.13E-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): 0.001641
log Kow used: 6.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0022601 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.20E-010 atm-m3/mole (5.26E-005 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: 1.236E-007 atm-m3/mole (1.252E-002 Pa-m3/mole)
VP: 4.58E-010 mm Hg (source: MPBPVP)
WS: 0.00164 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.50 (KowWin est)
Log Kaw used: -7.672 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.172
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7701
Biowin2 (Non-Linear Model) : 0.6474
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4028 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2987 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2554
Biowin6 (MITI Non-Linear Model): 0.0046
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8557
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): 5.12E-006 Pa (3.84E-008 mm Hg)
Log Koa (Koawin est ): 14.172
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.586
Octanol/air (Koa) model: 36.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.955
Mackay model : 0.979
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 208.3801 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.616 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.967 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.109E+007 L/kg (MCI method)
Log Koc: 7.324 (MCI method)
Koc : 4.375E+005 L/kg (Kow method)
Log Koc: 5.641 (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 = 3.954 (BCF = 8991 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5891 days (HL = 38.83 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.812 (BCF = 6482)
Log BAF Arnot-Gobas method (upper trophic) = 5.690 (BAF = 4.895e+005)
log Kow used: 6.50 (estimated)
Volatilization from Water:
Henry LC: 5.2E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.065E+006 hours (8.605E+004 days)
Half-Life from Model Lake : 2.253E+007 hours (9.387E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.43 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.66 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 0.0133 1.23 1000
Water 1.75 900 1000
Soil 31.2 1.8e+003 1000
Sediment 67 8.1e+003 0
Persistence Time: 3.36e+003 hr