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CAS Number: 6519-09-1
SMILES : C(#N)C(=CCCC)c1ccccc1
CHEM :
MOL FOR: C12 H13 N1
MOL WT : 171.24
------------------------------ 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) = 3.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00192 (Modified Grain method)
VP (Pa, 25 deg C) : 0.256 (Modified Grain method)
Subcooled liquid VP: 0.00227 mm Hg (25 deg C, Mod-Grain method)
: 0.303 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 43.83
log Kow used: 3.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 88.186 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 : 1.70E-005 atm-m3/mole (1.72E+000 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: 9.870E-006 atm-m3/mole (1.000E+000 Pa-m3/mole)
VP: 0.00192 mm Hg (source: MPBPVP)
WS: 43.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.37 (KowWin est)
Log Kaw used: -3.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.528
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2095
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0587 (weeks )
Biowin4 (Primary Survey Model) : 3.8094 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4209
Biowin6 (MITI Non-Linear Model): 0.3371
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1583
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): 0.303 Pa (0.00227 mm Hg)
Log Koa (Koawin est ): 6.528
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E-006
Octanol/air (Koa) model: 8.28E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000358
Mackay model : 0.000792
Octanol/air (Koa) model: 6.62E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.2021 E-12 cm3/molecule-sec
Half-Life = 0.588 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.051 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.682500 E-17 cm3/molecule-sec
Half-Life = 1.679 Days (at 7E11 mol/cm3)
Half-Life = 40.299 Hrs
Fraction sorbed to airborne particulates (phi):
0.000575 (Junge-Pankow, Mackay avg)
6.62E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1812 L/kg (MCI method)
Log Koc: 3.258 (MCI method)
Koc : 1518 L/kg (Kow method)
Log Koc: 3.181 (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 = 1.889 (BCF = 77.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0595 days (HL = 0.872 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.168 (BCF = 147.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.168 (BAF = 147.2)
log Kow used: 3.37 (estimated)
Volatilization from Water:
Henry LC: 1.7E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 46.4 hours (1.933 days)
Half-Life from Model Lake : 615.9 hours (25.66 days)
Removal In Wastewater Treatment:
Total removal: 11.20 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.19 percent
Total to Air: 0.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.985 10.4 1000
Water 23.5 360 1000
Soil 74.2 720 1000
Sediment 1.4 3.24e+003 0
Persistence Time: 464 hr