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CAS Num: 068084-04-8
SMILES : C(#N)C(CCC=C1CCC=C(C)C)C1
CHEM : 3-Cyclohexene-1-carbonitrile, 3-(4-methyl-3-pentenyl)-
MOL FOR: C13 H19 N1
MOL WT : 189.30
------------------------------ 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) = 4.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 300.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00144 (Modified Grain method)
VP (Pa, 25 deg C) : 0.193 (Modified Grain method)
Subcooled liquid VP: 0.00188 mm Hg (25 deg C, Mod-Grain method)
: 0.251 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.349
log Kow used: 4.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 43.322 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.28E-004 atm-m3/mole (3.32E+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: 1.527E-004 atm-m3/mole (1.547E+001 Pa-m3/mole)
VP: 0.00144 mm Hg (source: MPBPVP)
WS: 2.35 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.75 (KowWin est)
Log Kaw used: -1.873 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.623
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9644
Biowin2 (Non-Linear Model) : 0.9931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6985 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5094 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4043
Biowin6 (MITI Non-Linear Model): 0.2368
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2613
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): 0.251 Pa (0.00188 mm Hg)
Log Koa (Koawin est ): 6.623
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E-005
Octanol/air (Koa) model: 1.03E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000432
Mackay model : 0.000957
Octanol/air (Koa) model: 8.24E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 180.6380 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.711 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000694 (Junge-Pankow, Mackay avg)
8.24E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2723 L/kg (MCI method)
Log Koc: 3.435 (MCI method)
Koc : 8803 L/kg (Kow method)
Log Koc: 3.945 (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 = 2.803 (BCF = 635.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6302 days (HL = 4.268 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.123 (BCF = 1328)
Log BAF Arnot-Gobas method (upper trophic) = 3.144 (BAF = 1393)
log Kow used: 4.75 (estimated)
Volatilization from Water:
Henry LC: 0.000328 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.86 hours
Half-Life from Model Lake : 157.5 hours (6.561 days)
Removal In Wastewater Treatment:
Total removal: 70.30 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 65.83 percent
Total to Air: 3.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0201 0.261 1000
Water 11.2 900 1000
Soil 87 1.8e+003 1000
Sediment 1.74 8.1e+003 0
Persistence Time: 934 hr