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CAS Number: 23203-46-5
SMILES : C(#N)C=CCCCCCCCC
CHEM :
MOL FOR: C11 H19 N1
MOL WT : 165.28
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 4.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0115 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.53 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12
log Kow used: 4.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.119 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 : 1.57E-003 atm-m3/mole (1.59E+002 Pa-m3/mole)
Group Method: 1.81E-003 atm-m3/mole (1.84E+002 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: 2.084E-004 atm-m3/mole (2.112E+001 Pa-m3/mole)
VP: 0.0115 mm Hg (source: MPBPVP)
WS: 12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.06 (KowWin est)
Log Kaw used: -1.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.253
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0843
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0499 (weeks )
Biowin4 (Primary Survey Model) : 3.8131 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6508
Biowin6 (MITI Non-Linear Model): 0.7448
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4737
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): 1.56 Pa (0.0117 mm Hg)
Log Koa (Koawin est ): 5.253
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-006
Octanol/air (Koa) model: 4.4E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.95E-005
Mackay model : 0.000154
Octanol/air (Koa) model: 3.52E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.5542 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 19.7702 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 6.918 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 6.492 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.028438 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec [Trans-]
Half-Life = 40.299 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 20.149 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000112 (Junge-Pankow, Mackay avg)
3.52E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1036 L/kg (MCI method)
Log Koc: 3.015 (MCI method)
Koc : 3656 L/kg (Kow method)
Log Koc: 3.563 (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 v3.01):
Log BCF from regression-based method = 0.971 (BCF = 9.356 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0872 days (HL = 1.222 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.557 (BCF = 360.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.557 (BAF = 360.8)
log Kow used: 4.06 (estimated)
Volatilization from Water:
Henry LC: 0.00181 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.728 hours
Half-Life from Model Lake : 126.6 hours (5.277 days)
Removal In Wastewater Treatment:
Total removal: 57.56 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 27.42 percent
Total to Air: 29.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.68 13.6 1000
Water 19.3 360 1000
Soil 77.3 720 1000
Sediment 0.702 3.24e+003 0
Persistence Time: 340 hr