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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