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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

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