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CAS Number: 68804-00-2
SMILES : CC2(C)C1CC(C=CC(#N))C(C)CC12
CHEM :
MOL FOR: C13 H19 N1
MOL WT : 189.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00235 (Modified Grain method)
VP (Pa, 25 deg C) : 0.313 (Modified Grain method)
Subcooled liquid VP: 0.00486 mm Hg (25 deg C, Mod-Grain method)
: 0.648 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.597
log Kow used: 4.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.346 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 : 5.37E-004 atm-m3/mole (5.44E+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: 1.273E-004 atm-m3/mole (1.290E+001 Pa-m3/mole)
VP: 0.00235 mm Hg (source: MPBPVP)
WS: 4.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.41 (KowWin est)
Log Kaw used: -1.658 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.068
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7805
Biowin2 (Non-Linear Model) : 0.9624
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4863 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3560 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3911
Biowin6 (MITI Non-Linear Model): 0.0966
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0339
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): 0.648 Pa (0.00486 mm Hg)
Log Koa (Koawin est ): 6.068
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.63E-006
Octanol/air (Koa) model: 2.87E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000167
Mackay model : 0.00037
Octanol/air (Koa) model: 2.3E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.3664 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 19.5824 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 6.988 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 6.554 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.028437 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec [Trans-]
Half-Life = 40.299 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 20.149 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000269 (Junge-Pankow, Mackay avg)
2.3E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2275 L/kg (MCI method)
Log Koc: 3.357 (MCI method)
Koc : 5709 L/kg (Kow method)
Log Koc: 3.757 (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 = 2.578 (BCF = 378.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0128 days (HL = 10.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.205 (BCF = 1603)
Log BAF Arnot-Gobas method (upper trophic) = 3.248 (BAF = 1769)
log Kow used: 4.41 (estimated)
Volatilization from Water:
Henry LC: 0.000537 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.904 hours
Half-Life from Model Lake : 147 hours (6.127 days)
Removal In Wastewater Treatment:
Total removal: 57.68 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 47.92 percent
Total to Air: 9.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.982 13.8 1000
Water 10.8 900 1000
Soil 86.8 1.8e+003 1000
Sediment 1.4 8.1e+003 0
Persistence Time: 893 hr