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CAS Num: 053243-60-0
SMILES : C(#N)C=C(CCc1ccccc1)C
CHEM : 2-Pentenenitrile, 3-methyl-5-phenyl-, (E)-
MOL FOR: C12 H13 N1
MOL WT : 171.24
------------------------------ 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) = 3.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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 v1.41):
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 : 3.62E-005 atm-m3/mole (3.67E+000 Pa-m3/mole)
Group Method: 7.05E-006 atm-m3/mole (7.15E-001 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: 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: -2.830 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.200
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1558
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6855 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4718 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3158
Biowin6 (MITI Non-Linear Model): 0.2261
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3282
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 ): 6.200
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E-006
Octanol/air (Koa) model: 3.89E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000358
Mackay model : 0.000792
Octanol/air (Koa) model: 3.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.1827 E-12 cm3/molecule-sec
Half-Life = 0.505 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.059 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):
0.000575 (Junge-Pankow, Mackay avg)
3.11E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1697 L/kg (MCI method)
Log Koc: 3.230 (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 v3.00):
Log BCF from regression-based method = 1.889 (BCF = 77.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2762 days (HL = 0.5294 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.067 (BCF = 116.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.067 (BAF = 116.6)
log Kow used: 3.37 (estimated)
Volatilization from Water:
Henry LC: 7.05E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 110 hours (4.584 days)
Half-Life from Model Lake : 1310 hours (54.58 days)
Removal In Wastewater Treatment:
Total removal: 10.73 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.21 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.425 10.4 1000
Water 17.4 900 1000
Soil 80.5 1.8e+003 1000
Sediment 1.66 8.1e+003 0
Persistence Time: 1.06e+003 hr