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CAS Number: 101952-66-3
SMILES : CC(c1ccccc1)OC(=O)c2cccnc2
CHEM :
MOL FOR: C14 H13 N1 O2
MOL WT : 227.26
------------------------------ 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) = 2.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 329.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.66E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0115 (Modified Grain method)
Subcooled liquid VP: 0.000407 mm Hg (25 deg C, Mod-Grain method)
: 0.0542 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 137
log Kow used: 2.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1902.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.87E-009 atm-m3/mole (4.93E-004 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: 1.890E-007 atm-m3/mole (1.915E-002 Pa-m3/mole)
VP: 8.66E-005 mm Hg (source: MPBPVP)
WS: 137 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.77 (KowWin est)
Log Kaw used: -6.701 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.471
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7871
Biowin2 (Non-Linear Model) : 0.9824
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6450 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7350 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4109
Biowin6 (MITI Non-Linear Model): 0.3350
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9618
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): 0.0543 Pa (0.000407 mm Hg)
Log Koa (Koawin est ): 9.471
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.53E-005
Octanol/air (Koa) model: 0.000726
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00199
Mackay model : 0.0044
Octanol/air (Koa) model: 0.0549
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2345 E-12 cm3/molecule-sec
Half-Life = 1.299 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.587 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0032 (Junge-Pankow, Mackay avg)
0.0549 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2025 L/kg (MCI method)
Log Koc: 3.306 (MCI method)
Koc : 369.9 L/kg (Kow method)
Log Koc: 2.568 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.765E-002 L/mol-sec
Kb Half-Life at pH 8: 213.050 days
Kb Half-Life at pH 7: 5.833 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.491 (BCF = 31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7840 days (HL = 0.01644 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.804 (BCF = 6.369)
Log BAF Arnot-Gobas method (upper trophic) = 0.804 (BAF = 6.369)
log Kow used: 2.77 (estimated)
Volatilization from Water:
Henry LC: 4.87E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.812E+005 hours (7552 days)
Half-Life from Model Lake : 1.977E+006 hours (8.239E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.15 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.04 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 0.0343 31.2 1000
Water 11.6 900 1000
Soil 87.1 1.8e+003 1000
Sediment 1.32 8.1e+003 0
Persistence Time: 1.81e+003 hr