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CAS Num: 069300-15-8

SMILES : CC(C(#N))CCCCCCCC

CHEM : Decanenitrile, 2-methyl-

MOL FOR: C11 H21 N1

MOL WT : 167.30

------------------------------ 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) = 4.20

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

Boiling Pt (deg C): 250.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 11.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0266 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.55 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 8.892

log Kow used: 4.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22.328 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.91E-004 atm-m3/mole (3.96E+001 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: 6.585E-004 atm-m3/mole (6.672E+001 Pa-m3/mole)

VP: 0.0266 mm Hg (source: MPBPVP)

WS: 8.89 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.20 (KowWin est)

Log Kaw used: -1.796 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.996

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0833

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0454 (weeks )

Biowin4 (Primary Survey Model) : 3.8102 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5821

Biowin6 (MITI Non-Linear Model): 0.7059

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3753

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): 3.47 Pa (0.026 mm Hg)

Log Koa (Koawin est ): 5.996

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

Mackay model : 8.65E-007

Octanol/air (Koa) model: 2.43E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.13E-005

Mackay model : 6.92E-005

Octanol/air (Koa) model: 1.95E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.4151 E-12 cm3/molecule-sec

Half-Life = 1.027 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.324 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.02E-005 (Junge-Pankow, Mackay avg)

1.95E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 911.7 L/kg (MCI method)

Log Koc: 2.960 (MCI method)

Koc : 4369 L/kg (Kow method)

Log Koc: 3.640 (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 = 1.064 (BCF = 11.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0183 days (HL = 0.9587 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.512 (BCF = 325.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.513 (BAF = 325.6)

log Kow used: 4.20 (estimated)

Volatilization from Water:

Henry LC: 0.000391 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.257 hours

Half-Life from Model Lake : 144 hours (5.999 days)

Removal In Wastewater Treatment:

Total removal: 46.95 percent

Total biodegradation: 0.36 percent

Total sludge adsorption: 37.54 percent

Total to Air: 9.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.02 24.6 1000

Water 18.6 360 1000

Soil 77.8 720 1000

Sediment 0.605 3.24e+003 0

Persistence Time: 409 hr

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