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CAS Number: 26410-85-5
SMILES : C(#N)CC(=C)CCC=C(C)C
CHEM : 6-Octenenitrile, 7-methyl-3-methylene-
MOL FOR: C10 H15 N1
MOL WT : 149.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 237.81 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.052 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.93 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 39.05
log Kow used: 3.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 253.02 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Nitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.69E-004 atm-m3/mole (2.73E+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: 2.615E-004 atm-m3/mole (2.650E+001 Pa-m3/mole)
VP: 0.052 mm Hg (source: MPBPVP)
WS: 39 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.54 (KowWin est)
Log Kaw used: -1.959 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.499
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9835
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7870 (weeks )
Biowin4 (Primary Survey Model) : 3.5672 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5074
Biowin6 (MITI Non-Linear Model): 0.4661
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5343
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): 6.61 Pa (0.0496 mm Hg)
Log Koa (Koawin est ): 5.499
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.54E-007
Octanol/air (Koa) model: 7.74E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.64E-005
Mackay model : 3.63E-005
Octanol/air (Koa) model: 6.2E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.3471 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.113 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.63E-005 (Junge-Pankow, Mackay avg)
6.2E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 420.8 L/kg (MCI method)
Log Koc: 2.624 (MCI method)
Koc : 1885 L/kg (Kow method)
Log Koc: 3.275 (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 = 2.006 (BCF = 101.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1831 days (HL = 1.524 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.370 (BCF = 234.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.370 (BAF = 234.6)
log Kow used: 3.54 (estimated)
Volatilization from Water:
Henry LC: 0.000269 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.906 hours
Half-Life from Model Lake : 145 hours (6.043 days)
Removal In Wastewater Treatment:
Total removal: 23.01 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 13.08 percent
Total to Air: 9.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0852 0.486 1000
Water 20.8 360 1000
Soil 78.7 720 1000
Sediment 0.356 3.24e+003 0
Persistence Time: 386 hr