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CAS Number: 28446-68-6
SMILES : C(#N)C=Cc1ccc(OC)cc1
CHEM :
MOL FOR: C10 H9 N1 O1
MOL WT : 159.19
------------------------------ 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) = 1.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00222 (Modified Grain method)
VP (Pa, 25 deg C) : 0.296 (Modified Grain method)
Subcooled liquid VP: 0.00394 mm Hg (25 deg C, Mod-Grain method)
: 0.525 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 860.9
log Kow used: 1.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 958.55 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 : 3.64E-007 atm-m3/mole (3.69E-002 Pa-m3/mole)
Group Method: 1.94E-006 atm-m3/mole (1.97E-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: 5.401E-007 atm-m3/mole (5.473E-002 Pa-m3/mole)
VP: 0.00222 mm Hg (source: MPBPVP)
WS: 861 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.92 (KowWin est)
Log Kaw used: -4.827 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.747
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1107
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7069 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6300 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5511
Biowin6 (MITI Non-Linear Model): 0.5109
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4058
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): 0.525 Pa (0.00394 mm Hg)
Log Koa (Koawin est ): 6.747
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.71E-006
Octanol/air (Koa) model: 1.37E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000206
Mackay model : 0.000457
Octanol/air (Koa) model: 0.00011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.0708 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 31.2868 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.268 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.102 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.052500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 21.829 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 10.914 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000331 (Junge-Pankow, Mackay avg)
0.00011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 204.1 L/kg (MCI method)
Log Koc: 2.310 (MCI method)
Koc : 272.4 L/kg (Kow method)
Log Koc: 2.435 (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 = 0.933 (BCF = 8.577 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1900 days (HL = 0.6457 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.963 (BCF = 9.186)
Log BAF Arnot-Gobas method (upper trophic) = 0.963 (BAF = 9.186)
log Kow used: 1.92 (estimated)
Volatilization from Water:
Henry LC: 1.94E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 382.1 hours (15.92 days)
Half-Life from Model Lake : 4274 hours (178.1 days)
Removal In Wastewater Treatment:
Total removal: 2.29 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.376 8.4 1000
Water 21.3 900 1000
Soil 78.1 1.8e+003 1000
Sediment 0.255 8.1e+003 0
Persistence Time: 975 hr