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CAS Number:
SMILES : CCC=CCCCCOC(=O)CC(C)C
CHEM : (5Z)-5-octen-1-yl 3-methylbutanoate
MOL FOR: C13 H24 O2
MOL WT : 212.34
------------------------------ 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) = 5.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 259.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.016 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.13 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.046
log Kow used: 5.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.109 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-003 atm-m3/mole (2.66E+002 Pa-m3/mole)
Group Method: 1.12E-003 atm-m3/mole (1.13E+002 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: 2.185E-003 atm-m3/mole (2.214E+002 Pa-m3/mole)
VP: 0.016 mm Hg (source: MPBPVP)
WS: 2.05 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.00 (KowWin est)
Log Kaw used: -0.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.970
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9291
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1685 (weeks )
Biowin4 (Primary Survey Model) : 4.0394 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6836
Biowin6 (MITI Non-Linear Model): 0.8076
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2945
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): 2.12 Pa (0.0159 mm Hg)
Log Koa (Koawin est ): 5.970
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E-006
Octanol/air (Koa) model: 2.29E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.11E-005
Mackay model : 0.000113
Octanol/air (Koa) model: 1.83E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.3912 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 73.9912 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.735 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):
8.22E-005 (Junge-Pankow, Mackay avg)
1.83E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1090 L/kg (MCI method)
Log Koc: 3.037 (MCI method)
Koc : 4218 L/kg (Kow method)
Log Koc: 3.625 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.369E-003 L/mol-sec
Kb Half-Life at pH 8: 3.448 years
Kb Half-Life at pH 7: 34.482 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.963 (BCF = 918.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3857 days (HL = 0.4114 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.229 (BCF = 169.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.229 (BAF = 169.6)
log Kow used: 5.00 (estimated)
Volatilization from Water:
Henry LC: 0.00112 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.249 hours
Half-Life from Model Lake : 146.7 hours (6.113 days)
Removal In Wastewater Treatment:
Total removal: 80.62 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 73.12 percent
Total to Air: 6.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.279 1.37 1000
Water 18.7 360 1000
Soil 80.3 720 1000
Sediment 0.708 3.24e+003 0
Persistence Time: 362 hr