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CAS Number: 189440-77-5
SMILES : COC(=O)CCC=CCC=C
CHEM : methyl (4E)-octa-4,7-dienoate
MOL FOR: C9 H14 O2
MOL WT : 154.21
------------------------------ 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) = 2.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 195.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.45 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 60 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 212.1
log Kow used: 2.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 322.16 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.29E-004 atm-m3/mole (6.37E+001 Pa-m3/mole)
Group Method: 7.73E-005 atm-m3/mole (7.84E+000 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: 4.305E-004 atm-m3/mole (4.362E+001 Pa-m3/mole)
VP: 0.45 mm Hg (source: MPBPVP)
WS: 212 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.97 (KowWin est)
Log Kaw used: -1.590 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.560
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8483
Biowin2 (Non-Linear Model) : 0.9926
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9986 (weeks )
Biowin4 (Primary Survey Model) : 3.8542 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7767
Biowin6 (MITI Non-Linear Model): 0.8777
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6387
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): 54.8 Pa (0.411 mm Hg)
Log Koa (Koawin est ): 4.560
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.47E-008
Octanol/air (Koa) model: 8.91E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.98E-006
Mackay model : 4.38E-006
Octanol/air (Koa) model: 7.13E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.3566 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 92.9566 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.381 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.18E-006 (Junge-Pankow, Mackay avg)
7.13E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 117.5 L/kg (MCI method)
Log Koc: 2.070 (MCI method)
Koc : 317.9 L/kg (Kow method)
Log Koc: 2.502 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.625 (BCF = 42.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9689 days (HL = 0.1074 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.479 (BCF = 30.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.479 (BAF = 30.15)
log Kow used: 2.97 (estimated)
Volatilization from Water:
Henry LC: 7.73E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 10.67 hours
Half-Life from Model Lake : 220.6 hours (9.19 days)
Removal In Wastewater Treatment:
Total removal: 9.06 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.20 percent
Total to Air: 3.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.183 1.18 1000
Water 25.9 360 1000
Soil 73.7 720 1000
Sediment 0.169 3.24e+003 0
Persistence Time: 390 hr