SMILES : CCCCCC=CCC(=O)OC
CHEM : methyl (E)-non-3-enoate
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 216.64 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.156 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 52.1
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 99.821 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.12E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.707E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -1.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.939
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9491
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2615 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1001 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8097
Biowin6 (MITI Non-Linear Model): 0.9089
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5140
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): 19.2 Pa (0.144 mm Hg)
Log Koa (Koawin est ): 4.939
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.56E-007
Octanol/air (Koa) model: 2.13E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.64E-006
Mackay model : 1.25E-005
Octanol/air (Koa) model: 1.71E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.1982 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 69.7982 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.064 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.839 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): 9.07E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 252.8
Log Koc: 2.403
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 2.083E-001 L/mol-sec
Kb Half-Life at pH 8: 38.520 days
Kb Half-Life at pH 7: 1.055 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.069 (BCF = 117.2)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 0.00112 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.836 hours
Half-Life from Model Lake : 131.4 hours (5.474 days)
Removal In Wastewater Treatment:
Total removal: 40.68 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 13.19 percent
Total to Air: 27.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.379 1.4 1000
Water 21.7 208 1000
Soil 77.2 416 1000
Sediment 0.79 1.87e+003 0
Persistence Time: 242 hr