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CAS Number: 85098-91-5
SMILES : CCC=CCCOC(=O)c1cnccc1
CHEM : [(Z)-hex-3-enyl] pyridine-3-carboxylate
MOL FOR: C12 H15 N1 O2
MOL WT : 205.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000801 (Modified Grain method)
VP (Pa, 25 deg C) : 0.107 (Modified Grain method)
Subcooled liquid VP: 0.0023 mm Hg (25 deg C, Mod-Grain method)
: 0.306 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 142.7
log Kow used: 2.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4392.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-007 atm-m3/mole (1.67E-002 Pa-m3/mole)
Group Method: 2.87E-008 atm-m3/mole (2.91E-003 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: 1.516E-006 atm-m3/mole (1.536E-001 Pa-m3/mole)
VP: 0.000801 mm Hg (source: MPBPVP)
WS: 143 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (KowWin est)
Log Kaw used: -5.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.051
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7779
Biowin2 (Non-Linear Model) : 0.9876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9700 (weeks )
Biowin4 (Primary Survey Model) : 4.0309 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6056
Biowin6 (MITI Non-Linear Model): 0.6063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8009
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): 0.307 Pa (0.0023 mm Hg)
Log Koa (Koawin est ): 8.051
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-006
Octanol/air (Koa) model: 2.76E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000353
Mackay model : 0.000782
Octanol/air (Koa) model: 0.0022
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.6078 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.2078 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.118 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000568 (Junge-Pankow, Mackay avg)
0.0022 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 664.5 L/kg (MCI method)
Log Koc: 2.822 (MCI method)
Koc : 425.5 L/kg (Kow method)
Log Koc: 2.629 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.941E-002 L/mol-sec
Kb Half-Life at pH 8: 272.761 days
Kb Half-Life at pH 7: 7.468 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.567 (BCF = 36.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2259 days (HL = 0.05945 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.267 (BCF = 18.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.267 (BAF = 18.49)
log Kow used: 2.88 (estimated)
Volatilization from Water:
Henry LC: 2.87E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.923E+004 hours (1218 days)
Half-Life from Model Lake : 3.19E+005 hours (1.329E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.79 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.67 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.112 1.41 1000
Water 23.2 360 1000
Soil 76.2 720 1000
Sediment 0.577 3.24e+003 0
Persistence Time: 507 hr