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CAS Number: 5780-66-5
SMILES : c1cnc(cn1)C=O
CHEM :
MOL FOR: C5 H4 N2 O1
MOL WT : 108.10
------------------------------ 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) = -0.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.356 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 47.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.165e+005
log Kow used: -0.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.27E-009 atm-m3/mole (7.37E-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: 2.339E-007 atm-m3/mole (2.370E-002 Pa-m3/mole)
VP: 0.356 mm Hg (source: MPBPVP)
WS: 2.17E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.34 (KowWin est)
Log Kaw used: -6.527 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.187
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9807
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9826 (weeks )
Biowin4 (Primary Survey Model) : 3.8884 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8266
Biowin6 (MITI Non-Linear Model): 0.9248
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6724
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 43.5 Pa (0.326 mm Hg)
Log Koa (Koawin est ): 6.187
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.9E-008
Octanol/air (Koa) model: 3.78E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.49E-006
Mackay model : 5.52E-006
Octanol/air (Koa) model: 3.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.9947 E-12 cm3/molecule-sec
Half-Life = 0.629 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.552 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.01E-006 (Junge-Pankow, Mackay avg)
3.02E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.808 L/kg (MCI method)
Log Koc: 0.448 (MCI method)
Koc : 8.057 L/kg (Kow method)
Log Koc: 0.906 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8739 days (HL = 0.1337 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.030 (BCF = 0.9339)
Log BAF Arnot-Gobas method (upper trophic) = -0.030 (BAF = 0.9339)
log Kow used: -0.34 (estimated)
Volatilization from Water:
Henry LC: 7.27E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.373E+004 hours (3489 days)
Half-Life from Model Lake : 9.135E+005 hours (3.806E+004 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 0.151 15.1 1000
Water 36.5 360 1000
Soil 63.2 720 1000
Sediment 0.0712 3.24e+003 0
Persistence Time: 567 hr