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CAS Number: 94159-29-2
SMILES : n1c(OCCC=CCC)c(C)ncc1
CHEM : 2-[(Z)-hex-3-enoxy]-3-methylpyrazine
MOL FOR: C11 H16 N2 O1
MOL WT : 192.26
------------------------------ 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) = 3.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00142 (Modified Grain method)
VP (Pa, 25 deg C) : 0.189 (Modified Grain method)
Subcooled liquid VP: 0.00419 mm Hg (25 deg C, Mod-Grain method)
: 0.559 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 32.86
log Kow used: 3.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 835.95 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.30E-006 atm-m3/mole (6.39E-001 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: 1.093E-005 atm-m3/mole (1.108E+000 Pa-m3/mole)
VP: 0.00142 mm Hg (source: MPBPVP)
WS: 32.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (KowWin est)
Log Kaw used: -3.589 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.289
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9510
Biowin2 (Non-Linear Model) : 0.9930
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9397 (weeks )
Biowin4 (Primary Survey Model) : 3.8480 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5543
Biowin6 (MITI Non-Linear Model): 0.5524
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0149
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): 0.559 Pa (0.00419 mm Hg)
Log Koa (Koawin est ): 7.289
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.37E-006
Octanol/air (Koa) model: 4.78E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000194
Mackay model : 0.000429
Octanol/air (Koa) model: 0.000382
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.0236 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 78.6236 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.807 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.632 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):
0.000312 (Junge-Pankow, Mackay avg)
0.000382 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 778.6 L/kg (MCI method)
Log Koc: 2.891 (MCI method)
Koc : 2667 L/kg (Kow method)
Log Koc: 3.426 (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 = 2.111 (BCF = 129.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2122 days (HL = 1.63 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.477 (BCF = 300.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.478 (BAF = 300.3)
log Kow used: 3.70 (estimated)
Volatilization from Water:
Henry LC: 6.3E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 130.3 hours (5.428 days)
Half-Life from Model Lake : 1537 hours (64.06 days)
Removal In Wastewater Treatment:
Total removal: 18.70 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.18 percent
Total to Air: 0.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.141 1.33 1000
Water 24.7 360 1000
Soil 74.5 720 1000
Sediment 0.704 3.24e+003 0
Persistence Time: 457 hr