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CAS Number: 53848-05-8
SMILES : CC1C2=CNC(=O)C(=C2CCO1)C=O
CHEM : 1-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde
MOL FOR: C10 H11 N1 O3
MOL WT : 193.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.66E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000222 (Modified Grain method)
Subcooled liquid VP: 2.78E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0037 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.135e+004
log Kow used: 0.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Acrylamides
Amides
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-013 atm-m3/mole (1.12E-008 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: 1.021E-011 atm-m3/mole (1.034E-006 Pa-m3/mole)
VP: 1.66E-006 mm Hg (source: MPBPVP)
WS: 4.14E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.07 (KowWin est)
Log Kaw used: -11.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.413
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8030
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7317 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9613 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7354
Biowin6 (MITI Non-Linear Model): 0.7031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2201
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): 0.00371 Pa (2.78E-005 mm Hg)
Log Koa (Koawin est ): 11.413
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000809
Octanol/air (Koa) model: 0.0635
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0284
Mackay model : 0.0608
Octanol/air (Koa) model: 0.836
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.0051 E-12 cm3/molecule-sec
Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.974 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.475600 E-17 cm3/molecule-sec
Half-Life = 0.209 Days (at 7E11 mol/cm3)
Half-Life = 5.023 Hrs
Fraction sorbed to airborne particulates (phi):
0.0446 (Junge-Pankow, Mackay avg)
0.836 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 4.153 L/kg (Kow method)
Log Koc: 0.618 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1865 days (HL = 0.06509 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.007 (BCF = 0.9833)
Log BAF Arnot-Gobas method (upper trophic) = -0.007 (BAF = 0.9833)
log Kow used: 0.07 (estimated)
Volatilization from Water:
Henry LC: 1.11E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.332E+009 hours (3.055E+008 days)
Half-Life from Model Lake : 7.998E+010 hours (3.333E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.36e-006 2.21 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr