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CAS Num: 058260-78-9
SMILES : C(#N)C(CC=C(CCC=C(C)C)C)(C)C
CHEM : 4,8-Decadienenitrile, 2,2,5,9-tetramethyl-
MOL FOR: C14 H23 N1
MOL WT : 205.35
------------------------------ 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) = 5.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 293.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00269 (Modified Grain method)
VP (Pa, 25 deg C) : 0.359 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6399
log Kow used: 5.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.028 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.87E-004 atm-m3/mole (1.00E+002 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: 1.136E-003 atm-m3/mole (1.151E+002 Pa-m3/mole)
VP: 0.00269 mm Hg (source: MPBPVP)
WS: 0.64 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.32 (KowWin est)
Log Kaw used: -1.394 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.714
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7729
Biowin2 (Non-Linear Model) : 0.9532
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4509 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3328 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4032
Biowin6 (MITI Non-Linear Model): 0.2097
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0349
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): 0.359 Pa (0.00269 mm Hg)
Log Koa (Koawin est ): 6.714
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.36E-006
Octanol/air (Koa) model: 1.27E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000302
Mackay model : 0.000669
Octanol/air (Koa) model: 0.000102
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 177.9890 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.721 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):
0.000485 (Junge-Pankow, Mackay avg)
0.000102 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3266 L/kg (MCI method)
Log Koc: 3.514 (MCI method)
Koc : 1.819E+004 L/kg (Kow method)
Log Koc: 4.260 (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 = 3.176 (BCF = 1501 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9227 days (HL = 8.369 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.431 (BCF = 2698)
Log BAF Arnot-Gobas method (upper trophic) = 3.632 (BAF = 4283)
log Kow used: 5.32 (estimated)
Volatilization from Water:
Henry LC: 0.000987 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.312 hours
Half-Life from Model Lake : 145.4 hours (6.058 days)
Removal In Wastewater Treatment:
Total removal: 86.59 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 82.50 percent
Total to Air: 3.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0239 0.262 1000
Water 10.3 900 1000
Soil 87.7 1.8e+003 1000
Sediment 1.91 8.1e+003 0
Persistence Time: 864 hr