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CAS Number: 35931-93-2
SMILES : CC(C)=CCCC(C)CC(#N)
CHEM : 6-Octenenitrile, 3,7-dimethyl-, (R)-
MOL FOR: C10 H17 N1
MOL WT : 151.25
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.15 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0663 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.84 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 37.76
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 252.74 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.06E-004 atm-m3/mole (3.10E+001 Pa-m3/mole)
Group Method: 1.17E-004 atm-m3/mole (1.19E+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: 3.494E-004 atm-m3/mole (3.541E+001 Pa-m3/mole)
VP: 0.0663 mm Hg (source: MPBPVP)
WS: 37.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -1.903 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.453
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9825
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7825 (weeks )
Biowin4 (Primary Survey Model) : 3.5643 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4388
Biowin6 (MITI Non-Linear Model): 0.4179
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4360
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): 8.37 Pa (0.0628 mm Hg)
Log Koa (Koawin est ): 5.453
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.58E-007
Octanol/air (Koa) model: 6.97E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.29E-005
Mackay model : 2.87E-005
Octanol/air (Koa) model: 5.57E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.4058 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.420 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.08E-005 (Junge-Pankow, Mackay avg)
5.57E-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 : 1909 L/kg (Kow method)
Log Koc: 3.281 (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 = 2.010 (BCF = 102.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0362 days (HL = 1.087 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.314 (BCF = 206.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.314 (BAF = 206.1)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 0.000117 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.409 hours
Half-Life from Model Lake : 184 hours (7.665 days)
Removal In Wastewater Treatment:
Total removal: 18.71 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.67 percent
Total to Air: 4.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0763 0.522 1000
Water 22 360 1000
Soil 77.5 720 1000
Sediment 0.376 3.24e+003 0
Persistence Time: 415 hr