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CAS Number: 130786-09-3

SMILES : CCCC=C(C(#N))c1ccccc1


MOL FOR: C12 H13 N1

MOL WT : 171.24

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.11):

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

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