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CAS Number: 136112-76-0
SMILES : CN1C=C(C(C(C1(=O))O)c2ccccc2)c3ccccc3
CHEM :
MOL FOR: C18 H17 N1 O2
MOL WT : 279.34
------------------------------ 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) = 2.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 453.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 182.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41E-008 (Modified Grain method)
Subcooled liquid VP: 4.67E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.22E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 298.6
log Kow used: 2.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 713.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.68E-011 atm-m3/mole (3.73E-006 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: 1.292E-013 atm-m3/mole (1.310E-008 Pa-m3/mole)
VP: 1.05E-010 mm Hg (source: MPBPVP)
WS: 299 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (KowWin est)
Log Kaw used: -8.823 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.853
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2943
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6568 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7208 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2603
Biowin6 (MITI Non-Linear Model): 0.0940
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3120
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): 6.23E-007 Pa (4.67E-009 mm Hg)
Log Koa (Koawin est ): 10.853
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.82
Octanol/air (Koa) model: 0.0175
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 0.583
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 88.1265 E-12 cm3/molecule-sec
Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.456 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
0.583 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1369 L/kg (MCI method)
Log Koc: 3.136 (MCI method)
Koc : 38.83 L/kg (Kow method)
Log Koc: 1.589 (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 = 1.006 (BCF = 10.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6127 days (HL = 0.02439 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.659 (BCF = 4.562)
Log BAF Arnot-Gobas method (upper trophic) = 0.659 (BAF = 4.562)
log Kow used: 2.03 (estimated)
Volatilization from Water:
Henry LC: 3.68E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.659E+007 hours (1.108E+006 days)
Half-Life from Model Lake : 2.901E+008 hours (1.209E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.27 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.18 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 0.0278 1.19 1000
Water 15 900 1000
Soil 83.8 1.8e+003 1000
Sediment 1.15 8.1e+003 0
Persistence Time: 1.33e+003 hr