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CAS Number: 102-96-5
SMILES : N(=O)(=O)C=Cc(cccc1)c1
CHEM : Benzene, (2-nitroethenyl)-
MOL FOR: C8 H7 N1 O2
MOL WT : 149.15
------------------------------ 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) = 1.95
Log Kow (Exper. database match) = 2.11
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 249.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0154 (Modified Grain method)
VP (Pa, 25 deg C) : 2.05 (Modified Grain method)
Subcooled liquid VP: 0.0272 mm Hg (25 deg C, Mod-Grain method)
: 3.63 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 491.9
log Kow used: 2.11 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 654.49 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.48E-006 atm-m3/mole (3.52E-001 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: 6.144E-006 atm-m3/mole (6.225E-001 Pa-m3/mole)
VP: 0.0154 mm Hg (source: MPBPVP)
WS: 492 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.11 (exp database)
Log Kaw used: -3.847 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.957
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8046
Biowin2 (Non-Linear Model) : 0.9364
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8916 (weeks )
Biowin4 (Primary Survey Model) : 3.6374 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3219
Biowin6 (MITI Non-Linear Model): 0.2456
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): 3.63 Pa (0.0272 mm Hg)
Log Koa (Koawin est ): 5.957
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.27E-007
Octanol/air (Koa) model: 2.22E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.99E-005
Mackay model : 6.62E-005
Octanol/air (Koa) model: 1.78E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.2432 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 14.7632 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 9.692 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 8.694 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.210000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 10.914 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 5.457 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
4.8E-005 (Junge-Pankow, Mackay avg)
1.78E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 736.9 L/kg (MCI method)
Log Koc: 2.867 (MCI method)
Koc : 204.8 L/kg (Kow method)
Log Koc: 2.311 (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 = 1.059 (BCF = 11.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7724 days (HL = 0.1689 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.049 (BCF = 11.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.049 (BAF = 11.18)
log Kow used: 2.11 (expkow database)
Volatilization from Water:
Henry LC: 3.48E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 206.7 hours (8.613 days)
Half-Life from Model Lake : 2357 hours (98.23 days)
Removal In Wastewater Treatment:
Total removal: 2.55 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.26 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.45 18 1000
Water 24.5 360 1000
Soil 73.4 720 1000
Sediment 0.667 3.24e+003 0
Persistence Time: 470 hr