This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 3669-32-7
SMILES : ONC(=O)C=Cc1ccccc1
CHEM :
MOL FOR: C9 H9 N1 O2
MOL WT : 163.18
------------------------------ 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) = 0.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 373.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.62E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.28E-005 (Modified Grain method)
Subcooled liquid VP: 1.13E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.678e+004
log Kow used: 0.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56451 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.29E-013 atm-m3/mole (5.36E-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: 1.231E-012 atm-m3/mole (1.247E-007 Pa-m3/mole)
VP: 9.62E-008 mm Hg (source: MPBPVP)
WS: 1.68E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.70 (KowWin est)
Log Kaw used: -10.665 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.365
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7980
Biowin2 (Non-Linear Model) : 0.9235
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8606 (weeks )
Biowin4 (Primary Survey Model) : 3.6172 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2802
Biowin6 (MITI Non-Linear Model): 0.1784
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4301
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): 0.000151 Pa (1.13E-006 mm Hg)
Log Koa (Koawin est ): 11.365
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0199
Octanol/air (Koa) model: 0.0569
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.418
Mackay model : 0.614
Octanol/air (Koa) model: 0.82
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.0732 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 29.7332 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.741 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.317 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.516 (Junge-Pankow, Mackay avg)
0.82 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 406.5 L/kg (MCI method)
Log Koc: 2.609 (MCI method)
Koc : 20.35 L/kg (Kow method)
Log Koc: 1.309 (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) = -1.2424 days (HL = 0.05722 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.100 (BCF = 1.259)
Log BAF Arnot-Gobas method (upper trophic) = 0.100 (BAF = 1.259)
log Kow used: 0.70 (estimated)
Volatilization from Water:
Henry LC: 5.29E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.414E+009 hours (5.891E+007 days)
Half-Life from Model Lake : 1.542E+010 hours (6.426E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 1.7e-005 6.96 1000
Water 16.9 360 1000
Soil 82.8 720 1000
Sediment 0.28 3.24e+003 0
Persistence Time: 774 hr