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CAS Number: 6878-08-6
SMILES : CN1c2c(cc(cc2)OC)C(=O)C=C1c3ccccc3
CHEM :
MOL FOR: C17 H15 N1 O2
MOL WT : 265.31
------------------------------ 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) = 3.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 393.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.37E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.49E-005 (Modified Grain method)
Subcooled liquid VP: 1.17E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00156 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.83
log Kow used: 3.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.562 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.51E-010 atm-m3/mole (1.53E-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: 1.608E-008 atm-m3/mole (1.629E-003 Pa-m3/mole)
VP: 6.37E-007 mm Hg (source: MPBPVP)
WS: 13.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.69 (KowWin est)
Log Kaw used: -8.209 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.899
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6828
Biowin2 (Non-Linear Model) : 0.6486
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2995 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2367 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2237
Biowin6 (MITI Non-Linear Model): 0.0579
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2306
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): 0.00156 Pa (1.17E-005 mm Hg)
Log Koa (Koawin est ): 11.899
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00192
Octanol/air (Koa) model: 0.195
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.065
Mackay model : 0.133
Octanol/air (Koa) model: 0.94
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.9674 E-12 cm3/molecule-sec
Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.015 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.0991 (Junge-Pankow, Mackay avg)
0.94 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 797.5 L/kg (MCI method)
Log Koc: 2.902 (MCI method)
Koc : 1421 L/kg (Kow method)
Log Koc: 3.152 (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 = 1.514 (BCF = 32.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3581 days (HL = 0.4385 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.133 (BCF = 135.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.133 (BAF = 136)
log Kow used: 3.69 (estimated)
Volatilization from Water:
Henry LC: 1.51E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.316E+006 hours (2.631E+005 days)
Half-Life from Model Lake : 6.89E+007 hours (2.871E+006 days)
Removal In Wastewater Treatment:
Total removal: 18.13 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.90 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 0.00122 4.98 1000
Water 12 900 1000
Soil 87.4 1.8e+003 1000
Sediment 0.531 8.1e+003 0
Persistence Time: 1.81e+003 hr