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CAS Num: 000109-95-5
SMILES : O=NOCC
CHEM : Nitrous acid, ethyl ester
MOL FOR: C2 H5 N1 O2
MOL WT : 75.07
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 30.46 (Adapted Stein & Brown method)
Melting Pt (deg C): -61.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 983 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.31E+005 (Mean VP of Antoine & Grain methods)
BP (exp database): 18 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8968
log Kow used: 1.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4821 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.70E-005 atm-m3/mole (8.81E+000 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: 8.371E-003 atm-m3/mole (8.482E+002 Pa-m3/mole)
VP: 983 mm Hg (source: MPBPVP)
WS: 8.97E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.37 (KowWin est)
Log Kaw used: -2.449 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.819
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7118
Biowin2 (Non-Linear Model) : 0.8747
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0333 (weeks )
Biowin4 (Primary Survey Model) : 3.7394 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5386
Biowin6 (MITI Non-Linear Model): 0.6916
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7825
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): 1.31E+005 Pa (982 mm Hg)
Log Koa (Koawin est ): 3.819
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.29E-011
Octanol/air (Koa) model: 1.62E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.28E-010
Mackay model : 1.83E-009
Octanol/air (Koa) model: 1.29E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.4654 E-12 cm3/molecule-sec
Half-Life = 22.982 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.33E-009 (Junge-Pankow, Mackay avg)
1.29E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 72.17 L/kg (MCI method)
Log Koc: 1.858 (MCI method)
Koc : 15.44 L/kg (Kow method)
Log Koc: 1.189 (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 = 0.573 (BCF = 3.739 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0384 days (HL = 0.09154 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.444 (BCF = 2.779)
Log BAF Arnot-Gobas method (upper trophic) = 0.444 (BAF = 2.779)
log Kow used: 1.37 (estimated)
Volatilization from Water:
Henry LC: 8.7E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.715 hours
Half-Life from Model Lake : 145.9 hours (6.079 days)
Removal In Wastewater Treatment:
Total removal: 6.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 4.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.95 317 1000
Water 26.2 360 1000
Soil 64.7 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 403 hr