SMILES : COC(=O)CCC=C
CHEM : methyl pent-4-enoate
MOL FOR: C6 H10 O2
MOL WT : 114.15
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 124.07 (Adapted Stein & Brown method)
Melting Pt (deg C): -58.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 13.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3649
log Kow used: 1.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4401.8 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.06E-004 atm-m3/mole
Group Method: 1.04E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.392E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.71 (KowWin est)
Log Kaw used: -1.903 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.613
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8674
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0871 (weeks )
Biowin4 (Primary Survey Model) : 3.9120 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8341
Biowin6 (MITI Non-Linear Model): 0.9334
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7598
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): 1.61E+003 Pa (12.1 mm Hg)
Log Koa (Koawin est ): 3.613
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.86E-009
Octanol/air (Koa) model: 1.01E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.72E-008
Mackay model : 1.49E-007
Octanol/air (Koa) model: 8.06E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.0226 E-12 cm3/molecule-sec
Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.580 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 1.08E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 21.85
Log Koc: 1.339
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 5.145E-002 L/mol-sec
Kb Half-Life at pH 8: 155.913 days
Kb Half-Life at pH 7: 4.269 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.617 (BCF = 4.137)
log Kow used: 1.71 (estimated)
Volatilization from Water:
Henry LC: 0.000104 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.14 hours
Half-Life from Model Lake : 167.1 hours (6.962 days)
Removal In Wastewater Treatment:
Total removal: 7.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 percent
Total to Air: 5.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.53 6.54 1000
Water 36.6 360 1000
Soil 61.7 720 1000
Sediment 0.0993 3.24e+003 0
Persistence Time: 290 hr