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CAS Num: 002437-25-4

SMILES : C(#N)CCCCCCCCCCC

CHEM : Dodecanenitrile

MOL FOR: C12 H23 N1

MOL WT : 181.32

------------------------------ 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) = 4.77

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

Boiling Pt (deg C): 277.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00628 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.838 (Mean VP of Antoine & Grain methods)

MP (exp database): 4 deg C

BP (exp database): 277 deg C

VP (exp database): 2.36E-03 mm Hg (3.15E-001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 2.51

log Kow used: 4.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.1933 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.19E-004 atm-m3/mole (5.26E+001 Pa-m3/mole)

Group Method: 8.48E-004 atm-m3/mole (8.59E+001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 5.969E-004 atm-m3/mole (6.048E+001 Pa-m3/mole)

VP: 0.00628 mm Hg (source: MPBPVP)

WS: 2.51 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.77 (KowWin est)

Log Kaw used: -1.673 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.443

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0767

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0144 (weeks )

Biowin4 (Primary Survey Model) : 3.7900 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7389

Biowin6 (MITI Non-Linear Model): 0.8629

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6987

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): 0.315 Pa (0.00236 mm Hg)

Log Koa (Koawin est ): 6.443

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

Mackay model : 9.53E-006

Octanol/air (Koa) model: 6.81E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000344

Mackay model : 0.000762

Octanol/air (Koa) model: 5.45E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.5636 E-12 cm3/molecule-sec

Half-Life = 0.925 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.100 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000553 (Junge-Pankow, Mackay avg)

5.45E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1887 L/kg (MCI method)

Log Koc: 3.276 (MCI method)

Koc : 9030 L/kg (Kow method)

Log Koc: 3.956 (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 = 1.437 (BCF = 27.35 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1379 days (HL = 1.374 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.718 (BCF = 522.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.720 (BAF = 525.2)

log Kow used: 4.77 (estimated)

Volatilization from Water:

Henry LC: 0.000848 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.304 hours

Half-Life from Model Lake : 138 hours (5.752 days)

Removal In Wastewater Treatment:

Total removal: 73.38 percent

Total biodegradation: 0.55 percent

Total sludge adsorption: 64.71 percent

Total to Air: 8.12 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.94 22.2 1000

Water 17.1 360 1000

Soil 78.9 720 1000

Sediment 1.06 3.24e+003 0

Persistence Time: 405 hr

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