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CAS Num: 072214-33-6
SMILES : C(#N)C=CC(=C(CCC1)C)C1(C)C
CHEM : 2-Propenenitrile, 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
MOL FOR: C12 H17 N1
MOL WT : 175.28
------------------------------ 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) = 4.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 280.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00265 (Modified Grain method)
VP (Pa, 25 deg C) : 0.354 (Modified Grain method)
Subcooled liquid VP: 0.00554 mm Hg (25 deg C, Mod-Grain method)
: 0.739 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.782
log Kow used: 4.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 202.87 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 : 9.15E-004 atm-m3/mole (9.27E+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: 7.854E-005 atm-m3/mole (7.958E+000 Pa-m3/mole)
VP: 0.00265 mm Hg (source: MPBPVP)
WS: 7.78 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.22 (KowWin est)
Log Kaw used: -1.427 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.647
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7872
Biowin2 (Non-Linear Model) : 0.9689
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5173 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3762 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4028
Biowin6 (MITI Non-Linear Model): 0.2542
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2439
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): 0.739 Pa (0.00554 mm Hg)
Log Koa (Koawin est ): 5.647
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.06E-006
Octanol/air (Koa) model: 1.09E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000147
Mackay model : 0.000325
Octanol/air (Koa) model: 8.71E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.0455 E-12 cm3/molecule-sec
Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.788 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.711125 E-17 cm3/molecule-sec
Half-Life = 0.670 Days (at 7E11 mol/cm3)
Half-Life = 16.074 Hrs
Fraction sorbed to airborne particulates (phi):
0.000236 (Junge-Pankow, Mackay avg)
8.71E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1258 L/kg (MCI method)
Log Koc: 3.100 (MCI method)
Koc : 4482 L/kg (Kow method)
Log Koc: 3.651 (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 = 2.454 (BCF = 284.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3894 days (HL = 2.451 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.809 (BCF = 644.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.812 (BAF = 648.2)
log Kow used: 4.22 (estimated)
Volatilization from Water:
Henry LC: 0.000915 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.198 hours
Half-Life from Model Lake : 135 hours (5.625 days)
Removal In Wastewater Treatment:
Total removal: 54.01 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 36.79 percent
Total to Air: 16.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.447 4.14 1000
Water 12.2 900 1000
Soil 86.5 1.8e+003 1000
Sediment 0.853 8.1e+003 0
Persistence Time: 745 hr