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CAS Num: 067019-89-0
SMILES : C(#N)C=CCCC=CCC
CHEM : 2,6-Nonadienenitrile
MOL FOR: C9 H13 N1
MOL WT : 135.21
------------------------------ 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) = 2.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 236.51 (Adapted Stein & Brown method)
Melting Pt (deg C): -1.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0556 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.42 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 171.1
log Kow used: 2.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 624.95 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 : 7.82E-004 atm-m3/mole (7.92E+001 Pa-m3/mole)
Group Method: 2.39E-004 atm-m3/mole (2.42E+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: 5.781E-005 atm-m3/mole (5.858E+000 Pa-m3/mole)
VP: 0.0556 mm Hg (source: MPBPVP)
WS: 171 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.86 (KowWin est)
Log Kaw used: -1.495 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.355
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0986
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1163 (weeks )
Biowin4 (Primary Survey Model) : 3.8565 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5550
Biowin6 (MITI Non-Linear Model): 0.5691
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2227
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): 7.07 Pa (0.053 mm Hg)
Log Koa (Koawin est ): 4.355
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.25E-007
Octanol/air (Koa) model: 5.56E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.53E-005
Mackay model : 3.4E-005
Octanol/air (Koa) model: 4.45E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.8229 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 77.6389 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.865 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.028438 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.056875 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.111 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.371 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.46E-005 (Junge-Pankow, Mackay avg)
4.45E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 311.8 L/kg (MCI method)
Log Koc: 2.494 (MCI method)
Koc : 792.9 L/kg (Kow method)
Log Koc: 2.899 (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 = 1.555 (BCF = 35.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1027 days (HL = 0.7894 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.796 (BCF = 62.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.796 (BAF = 62.47)
log Kow used: 2.86 (estimated)
Volatilization from Water:
Henry LC: 0.000239 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.035 hours
Half-Life from Model Lake : 141.5 hours (5.897 days)
Removal In Wastewater Treatment:
Total removal: 14.26 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.27 percent
Total to Air: 9.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.238 1.35 1000
Water 21.7 360 1000
Soil 77.8 720 1000
Sediment 0.291 3.24e+003 0
Persistence Time: 380 hr