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CAS Number: 6125-24-2
SMILES : c1ccccc1CCN(=O)(=O)
CHEM : b-Nitroethyl benzene
MOL FOR: C8 H9 N1 O2
MOL WT : 151.17
------------------------------ 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) = 2.16
Log Kow (Exper. database match) = 2.08
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 244.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0272 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.63 (Mean VP of Antoine & Grain methods)
MP (exp database): -23 deg C
BP (exp database): 250 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 511.3
log Kow used: 2.08 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 299.84 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.51E-006 atm-m3/mole (4.57E-001 Pa-m3/mole)
Group Method: 1.14E-006 atm-m3/mole (1.16E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.058E-005 atm-m3/mole (1.072E+000 Pa-m3/mole)
VP: 0.0272 mm Hg (source: MPBPVP)
WS: 511 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (exp database)
Log Kaw used: -3.734 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.814
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8583
Biowin2 (Non-Linear Model) : 0.9623
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8123 (weeks )
Biowin4 (Primary Survey Model) : 3.5660 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2972
Biowin6 (MITI Non-Linear Model): 0.2824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4813
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): 3.55 Pa (0.0266 mm Hg)
Log Koa (Koawin est ): 5.814
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.46E-007
Octanol/air (Koa) model: 1.6E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.06E-005
Mackay model : 6.77E-005
Octanol/air (Koa) model: 1.28E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.1058 E-12 cm3/molecule-sec
Half-Life = 2.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.138 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.91E-005 (Junge-Pankow, Mackay avg)
1.28E-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 : 197.1 L/kg (Kow method)
Log Koc: 2.295 (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 = 1.039 (BCF = 10.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1187 days (HL = 0.07608 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.922 (BCF = 8.353)
Log BAF Arnot-Gobas method (upper trophic) = 0.922 (BAF = 8.353)
log Kow used: 2.08 (expkow database)
Volatilization from Water:
Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 632.7 hours (26.36 days)
Half-Life from Model Lake : 7005 hours (291.9 days)
Removal In Wastewater Treatment:
Total removal: 2.39 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.23 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.51 50.3 1000
Water 23.5 360 1000
Soil 73.3 720 1000
Sediment 0.64 3.24e+003 0
Persistence Time: 502 hr