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CAS Number: 36285-03-7
SMILES : CN1CCc2cc3c(c4c2c1cc5ccccc54)OCO3
CHEM :
MOL FOR: C18 H15 N1 O2
MOL WT : 277.33
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 428.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.33E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.77E-006 (Modified Grain method)
Subcooled liquid VP: 1.68E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000224 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0666
log Kow used: 5.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.093084 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.62E-010 atm-m3/mole (4.68E-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: 2.372E-007 atm-m3/mole (2.404E-002 Pa-m3/mole)
VP: 4.33E-008 mm Hg (source: MPBPVP)
WS: 0.0666 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.02 (KowWin est)
Log Kaw used: -7.724 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.744
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7287
Biowin2 (Non-Linear Model) : 0.8723
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1404 (months )
Biowin4 (Primary Survey Model) : 3.2453 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2262
Biowin6 (MITI Non-Linear Model): 0.0700
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8967
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): 0.000224 Pa (1.68E-006 mm Hg)
Log Koa (Koawin est ): 12.744
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0134
Octanol/air (Koa) model: 1.36
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.326
Mackay model : 0.517
Octanol/air (Koa) model: 0.991
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 215.2854 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.596 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.422 (Junge-Pankow, Mackay avg)
0.991 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.583E+004 L/kg (MCI method)
Log Koc: 4.199 (MCI method)
Koc : 5890 L/kg (Kow method)
Log Koc: 3.770 (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 v3.01):
Log BCF from regression-based method = 2.979 (BCF = 952.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7009 days (HL = 0.1991 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.921 (BCF = 83.32)
Log BAF Arnot-Gobas method (upper trophic) = 1.921 (BAF = 83.34)
log Kow used: 5.02 (estimated)
Volatilization from Water:
Henry LC: 4.62E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.11E+006 hours (8.793E+004 days)
Half-Life from Model Lake : 2.302E+007 hours (9.593E+005 days)
Removal In Wastewater Treatment:
Total removal: 78.33 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.64 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 0.00296 1.19 1000
Water 7.87 1.44e+003 1000
Soil 82.7 2.88e+003 1000
Sediment 9.46 1.3e+004 0
Persistence Time: 2.94e+003 hr