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CAS Number: 7207-50-3
SMILES : CCCCCC(=NO)CC
CHEM : (NE)-N-octan-3-ylidenehydroxylamine
MOL FOR: C8 H17 N1 O1
MOL WT : 143.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 236.98 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00748 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.998 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 61.04
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.505 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.22E-005 atm-m3/mole (3.26E+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: 2.309E-005 atm-m3/mole (2.340E+000 Pa-m3/mole)
VP: 0.00748 mm Hg (source: MPBPVP)
WS: 61 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (KowWin est)
Log Kaw used: -2.881 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.541
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7878
Biowin2 (Non-Linear Model) : 0.9437
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1810 (weeks )
Biowin4 (Primary Survey Model) : 3.9102 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5339
Biowin6 (MITI Non-Linear Model): 0.6404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4892
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): 0.941 Pa (0.00706 mm Hg)
Log Koa (Koawin est ): 6.541
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.19E-006
Octanol/air (Koa) model: 8.53E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000115
Mackay model : 0.000255
Octanol/air (Koa) model: 6.82E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.8713 E-12 cm3/molecule-sec
Half-Life = 1.557 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.679 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000185 (Junge-Pankow, Mackay avg)
6.82E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1337 L/kg (MCI method)
Log Koc: 3.126 (MCI method)
Koc : 1500 L/kg (Kow method)
Log Koc: 3.176 (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 = 2.080 (BCF = 120.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1349 days (HL = 0.733 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.274 (BCF = 187.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.274 (BAF = 187.8)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 3.22E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 22.98 hours
Half-Life from Model Lake : 351.1 hours (14.63 days)
Removal In Wastewater Treatment:
Total removal: 18.52 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.86 percent
Total to Air: 1.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.7 37.4 1000
Water 22.7 360 1000
Soil 73.5 720 1000
Sediment 1.04 3.24e+003 0
Persistence Time: 466 hr