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CAS Number:


CHEM : hexyloxyacetonitrile

MOL FOR: C8 H15 N1 O1

MOL WT : 141.21

------------------------------ 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) = 1.54

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 225.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 6.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0969 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.9 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2157

log Kow used: 1.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8642.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.74E-003 atm-m3/mole (9.87E+002 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: 8.347E-006 atm-m3/mole (8.458E-001 Pa-m3/mole)

VP: 0.0969 mm Hg (source: MPBPVP)

WS: 2.16E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.54 (KowWin est)

Log Kaw used: -0.400 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 1.940

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7484

Biowin2 (Non-Linear Model) : 0.9831

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0944 (weeks )

Biowin4 (Primary Survey Model) : 3.8381 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6621

Biowin6 (MITI Non-Linear Model): 0.7635

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3375

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): 12.1 Pa (0.0908 mm Hg)

Log Koa (Koawin est ): 1.940

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.48E-007

Octanol/air (Koa) model: 2.14E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.95E-006

Mackay model : 1.98E-005

Octanol/air (Koa) model: 1.71E-009

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.2534 E-12 cm3/molecule-sec

Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.897 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.44E-005 (Junge-Pankow, Mackay avg)

1.71E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 41.91 L/kg (MCI method)

Log Koc: 1.622 (MCI method)

Koc : 119.8 L/kg (Kow method)

Log Koc: 2.078 (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 = 0.686 (BCF = 4.854 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8692 days (HL = 0.1352 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.590 (BCF = 3.891)

Log BAF Arnot-Gobas method (upper trophic) = 0.590 (BAF = 3.891)

log Kow used: 1.54 (estimated)

Volatilization from Water:

Henry LC: 0.00974 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.284 hours

Half-Life from Model Lake : 113.6 hours (4.735 days)

Removal In Wastewater Treatment:

Total removal: 79.31 percent

Total biodegradation: 0.03 percent

Total sludge adsorption: 0.66 percent

Total to Air: 78.62 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 16.8 15.8 1000

Water 70.3 360 1000

Soil 12.6 720 1000

Sediment 0.251 3.24e+003 0

Persistence Time: 88.9 hr

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