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CAS Number: 18377-50-9
SMILES : COC(=O)c1cn(c2ccccc21)OC
CHEM :
MOL FOR: C11 H11 N1 O3
MOL WT : 205.21
------------------------------ 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) = 1.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 319.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000153 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0203 (Modified Grain method)
Subcooled liquid VP: 0.000701 mm Hg (25 deg C, Mod-Grain method)
: 0.0935 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 853.3
log Kow used: 1.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1108.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Pyrazoles/Pyrroles
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: 4.841E-008 atm-m3/mole (4.906E-003 Pa-m3/mole)
VP: 0.000153 mm Hg (source: MPBPVP)
WS: 853 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) : 0.8240
Biowin2 (Non-Linear Model) : 0.9848
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8859 (weeks )
Biowin4 (Primary Survey Model) : 3.7806 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4873
Biowin6 (MITI Non-Linear Model): 0.4224
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3716
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): 0.0935 Pa (0.000701 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-005
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00116
Mackay model : 0.00256
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.5239 E-12 cm3/molecule-sec
Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.540 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00186 (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 : 1244 L/kg (MCI method)
Log Koc: 3.095 (MCI method)
Koc : 88.96 L/kg (Kow method)
Log Koc: 1.949 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.967 (BCF = 9.277 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9738 days (HL = 0.1062 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.890 (BCF = 7.765)
Log BAF Arnot-Gobas method (upper trophic) = 0.890 (BAF = 7.765)
log Kow used: 1.97 (estimated)
Volatilization from Water:
Henry LC: 4.84E-008 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.733E+004 hours (721.9 days)
Half-Life from Model Lake : 1.891E+005 hours (7880 days)
Removal In Wastewater Treatment:
Total removal: 2.22 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.12 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 0.304 5.08 1000
Water 21.5 360 1000
Soil 77.3 720 1000
Sediment 0.918 3.24e+003 0
Persistence Time: 550 hr