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CAS Number: 5585-39-7
SMILES : C(#N)C=C(CCC=C(C)C)C
CHEM : 2,6-Octadienenitrile, 3,7-dimethyl-, (E)-
MOL FOR: C10 H15 N1
MOL WT : 149.24
------------------------------ 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) = 3.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 244.67 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0362 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.82 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 45.57
log Kow used: 3.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 540.99 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 : 1.45E-003 atm-m3/mole (1.47E+002 Pa-m3/mole)
Group Method: 3.08E-004 atm-m3/mole (3.12E+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: 1.560E-004 atm-m3/mole (1.581E+001 Pa-m3/mole)
VP: 0.0362 mm Hg (source: MPBPVP)
WS: 45.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.47 (KowWin est)
Log Kaw used: -1.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.697
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) : 0.4523
Biowin6 (MITI Non-Linear Model): 0.3602
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5023
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): 4.67 Pa (0.035 mm Hg)
Log Koa (Koawin est ): 4.697
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.43E-007
Octanol/air (Koa) model: 1.22E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.32E-005
Mackay model : 5.14E-005
Octanol/air (Koa) model: 9.77E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.5096 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.240 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.369686 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 38.050 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.73E-005 (Junge-Pankow, Mackay avg)
9.77E-007 (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 : 1724 L/kg (Kow method)
Log Koc: 3.237 (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 = 1.954 (BCF = 89.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2810 days (HL = 1.91 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.349 (BCF = 223.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.349 (BAF = 223.3)
log Kow used: 3.47 (estimated)
Volatilization from Water:
Henry LC: 0.000308 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.569 hours
Half-Life from Model Lake : 141.4 hours (5.89 days)
Removal In Wastewater Treatment:
Total removal: 22.72 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 11.48 percent
Total to Air: 11.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0914 0.505 1000
Water 20.7 360 1000
Soil 78.8 720 1000
Sediment 0.354 3.24e+003 0
Persistence Time: 380 hr