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CAS Number: 124071-42-7
SMILES : C=CCCCCCCCC=CCC(#N)
CHEM : (3E)-trideca-3,12-dienenitrile
MOL FOR: C13 H21 N1
MOL WT : 191.32
------------------------------ 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) = 4.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0021 (Modified Grain method)
VP (Pa, 25 deg C) : 0.28 (Modified Grain method)
Subcooled liquid VP: 0.00237 mm Hg (25 deg C, Mod-Grain method)
: 0.316 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.702
log Kow used: 4.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.941 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Nitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.52E-004 atm-m3/mole (4.58E+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: 3.106E-004 atm-m3/mole (3.147E+001 Pa-m3/mole)
VP: 0.0021 mm Hg (source: MPBPVP)
WS: 1.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.91 (KowWin est)
Log Kaw used: -1.733 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.643
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9635
Biowin2 (Non-Linear Model) : 0.9929
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6940 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5065 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6409
Biowin6 (MITI Non-Linear Model): 0.6932
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6764
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.316 Pa (0.00237 mm Hg)
Log Koa (Koawin est ): 6.643
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.49E-006
Octanol/air (Koa) model: 1.08E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000343
Mackay model : 0.000759
Octanol/air (Koa) model: 8.63E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.0403 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 67.8403 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.004 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000551 (Junge-Pankow, Mackay avg)
8.63E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3439 L/kg (MCI method)
Log Koc: 3.536 (MCI method)
Koc : 1.079E+004 L/kg (Kow method)
Log Koc: 4.033 (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 = 1.529 (BCF = 33.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3219 days (HL = 2.098 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.892 (BCF = 779.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.900 (BAF = 794)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 0.000452 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.203 hours
Half-Life from Model Lake : 150.9 hours (6.288 days)
Removal In Wastewater Treatment:
Total removal: 76.42 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 71.94 percent
Total to Air: 3.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.102 1.31 1000
Water 10.6 900 1000
Soil 87.2 1.8e+003 1000
Sediment 2.09 8.1e+003 0
Persistence Time: 930 hr