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CAS Num: 053153-66-5
SMILES : C(#N)C=C(CCCCCC)C
CHEM : 2-Nonenenitrile, 3-methyl-
MOL FOR: C10 H17 N1
MOL WT : 151.25
------------------------------ 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) = 3.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 244.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0374 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.98 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 32.68
log Kow used: 3.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 150.81 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 : 1.39E-003 atm-m3/mole (1.41E+002 Pa-m3/mole)
Group Method: 1.34E-003 atm-m3/mole (1.36E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.278E-004 atm-m3/mole (2.308E+001 Pa-m3/mole)
VP: 0.0374 mm Hg (source: MPBPVP)
WS: 32.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.62 (KowWin est)
Log Kaw used: -1.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.865
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0910
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0809 (weeks )
Biowin4 (Primary Survey Model) : 3.8334 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5879
Biowin6 (MITI Non-Linear Model): 0.6475
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4156
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.81 Pa (0.0361 mm Hg)
Log Koa (Koawin est ): 4.865
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.23E-007
Octanol/air (Koa) model: 1.8E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.25E-005
Mackay model : 4.99E-005
Octanol/air (Koa) model: 1.44E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.7441 E-12 cm3/molecule-sec
Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.187 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.369687 E-17 cm3/molecule-sec
Half-Life = 3.100 Days (at 7E11 mol/cm3)
Half-Life = 74.398 Hrs
Fraction sorbed to airborne particulates (phi):
3.62E-005 (Junge-Pankow, Mackay avg)
1.44E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 500.3 L/kg (MCI method)
Log Koc: 2.699 (MCI method)
Koc : 2087 L/kg (Kow method)
Log Koc: 3.320 (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 = 2.058 (BCF = 114.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0874 days (HL = 1.223 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.377 (BCF = 238.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.377 (BAF = 238.5)
log Kow used: 3.62 (estimated)
Volatilization from Water:
Henry LC: 0.00134 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.792 hours
Half-Life from Model Lake : 122.7 hours (5.111 days)
Removal In Wastewater Treatment:
Total removal: 44.03 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 13.41 percent
Total to Air: 30.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.48 10.6 1000
Water 21.7 360 1000
Soil 75.4 720 1000
Sediment 0.427 3.24e+003 0
Persistence Time: 309 hr