This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 053153-67-6
SMILES : C(#N)C(=C(CCCCCC)C)C
CHEM : 2-Nonenenitrile, 2,3-dimethyl-
MOL FOR: C11 H19 N1
MOL WT : 165.28
------------------------------ 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) = 4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 256.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.019 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.53 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.622
log Kow used: 4.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 78.646 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 : 2.18E-003 atm-m3/mole (2.21E+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: 4.294E-004 atm-m3/mole (4.351E+001 Pa-m3/mole)
VP: 0.019 mm Hg (source: MPBPVP)
WS: 9.62 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (KowWin est)
Log Kaw used: -1.050 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.220
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0843
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0499 (weeks )
Biowin4 (Primary Survey Model) : 3.8131 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5404
Biowin6 (MITI Non-Linear Model): 0.5483
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4096
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): 2.51 Pa (0.0188 mm Hg)
Log Koa (Koawin est ): 5.220
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E-006
Octanol/air (Koa) model: 4.07E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.32E-005
Mackay model : 9.57E-005
Octanol/air (Koa) model: 3.26E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.5761 E-12 cm3/molecule-sec
Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.223 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.402969 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.446 Hrs
Fraction sorbed to airborne particulates (phi):
6.95E-005 (Junge-Pankow, Mackay avg)
3.26E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 819 L/kg (MCI method)
Log Koc: 2.913 (MCI method)
Koc : 4206 L/kg (Kow method)
Log Koc: 3.624 (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 = 2.420 (BCF = 262.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3659 days (HL = 2.322 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.776 (BCF = 596.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.777 (BAF = 599.1)
log Kow used: 4.17 (estimated)
Volatilization from Water:
Henry LC: 0.00218 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.657 hours
Half-Life from Model Lake : 125.9 hours (5.245 days)
Removal In Wastewater Treatment:
Total removal: 62.84 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 31.65 percent
Total to Air: 30.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.4 5.46 1000
Water 21.3 360 1000
Soil 76.7 720 1000
Sediment 0.633 3.24e+003 0
Persistence Time: 306 hr