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CAS Num: 066848-41-7
SMILES : C(#N)C(C(C=C(C1)C)C)C1
CHEM : 3-Cyclohexene-1-carbonitrile, 2,4-dimethyl-
MOL FOR: C9 H13 N1
MOL WT : 135.21
------------------------------ 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) = 2.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 228.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0829 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 11 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 167.2
log Kow used: 2.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1247.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-004 atm-m3/mole (1.03E+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: 8.821E-005 atm-m3/mole (8.938E+000 Pa-m3/mole)
VP: 0.0829 mm Hg (source: MPBPVP)
WS: 167 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -2.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.250
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9902
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8180 (weeks )
Biowin4 (Primary Survey Model) : 3.5875 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4529
Biowin6 (MITI Non-Linear Model): 0.2969
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4423
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): 10.4 Pa (0.078 mm Hg)
Log Koa (Koawin est ): 5.250
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.88E-007
Octanol/air (Koa) model: 4.37E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.04E-005
Mackay model : 2.31E-005
Octanol/air (Koa) model: 3.49E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.7090 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.384 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):
1.67E-005 (Junge-Pankow, Mackay avg)
3.49E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 251.9 L/kg (MCI method)
Log Koc: 2.401 (MCI method)
Koc : 803.1 L/kg (Kow method)
Log Koc: 2.905 (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 = 1.563 (BCF = 36.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0395 days (HL = 0.9131 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.818 (BCF = 65.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.818 (BAF = 65.71)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 0.000102 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.861 hours
Half-Life from Model Lake : 183.3 hours (7.636 days)
Removal In Wastewater Treatment:
Total removal: 9.40 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.47 percent
Total to Air: 4.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.078 0.52 1000
Water 23.3 360 1000
Soil 76.4 720 1000
Sediment 0.264 3.24e+003 0
Persistence Time: 406 hr