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CAS Number: 102518-79-6
SMILES : CC2=CC3CC=1NC(=O)C=CC=1C(N)(C2)C3=CC
CHEM :
MOL FOR: C15 H18 N2 O1
MOL WT : 242.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 419.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 175.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.5E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1E-005 (Modified Grain method)
Subcooled liquid VP: 2.71E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000361 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 124
log Kow used: 2.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 618.49 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Amides
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.928E-010 atm-m3/mole (1.954E-005 Pa-m3/mole)
VP: 7.5E-008 mm Hg (source: MPBPVP)
WS: 124 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8122
Biowin2 (Non-Linear Model) : 0.8383
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4218 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5934 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2962
Biowin6 (MITI Non-Linear Model): 0.0487
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5425
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): 0.000361 Pa (2.71E-006 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0083
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.231
Mackay model : 0.399
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 215.4323 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.596 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.568748 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.634 Min
Fraction sorbed to airborne particulates (phi):
0.315 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1439 L/kg (MCI method)
Log Koc: 3.158 (MCI method)
Koc : 241.1 L/kg (Kow method)
Log Koc: 2.382 (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 = 1.462 (BCF = 28.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0710 days (HL = 0.8492 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.683 (BCF = 48.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.683 (BAF = 48.25)
log Kow used: 2.72 (estimated)
Volatilization from Water:
Henry LC: 1.93E-010 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.726E+006 hours (1.969E+005 days)
Half-Life from Model Lake : 5.156E+007 hours (2.148E+006 days)
Removal In Wastewater Treatment:
Total removal: 3.90 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.79 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 0.00178 0.373 1000
Water 12.2 900 1000
Soil 86.8 1.8e+003 1000
Sediment 0.986 8.1e+003 0
Persistence Time: 1.71e+003 hr