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CAS Number: 84604-59-1
SMILES : CCC=CCCOC(=O)C(C)(C)C
CHEM : [(Z)-hex-3-enyl] 2,2-dimethylpropanoate
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 3.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 216.66 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.156 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 20.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.11
log Kow used: 3.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 77.223 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E-003 atm-m3/mole (1.51E+002 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: 1.792E-003 atm-m3/mole (1.816E+002 Pa-m3/mole)
VP: 0.156 mm Hg (source: MPBPVP)
WS: 21.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.98 (KowWin est)
Log Kaw used: -1.215 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.195
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7585
Biowin2 (Non-Linear Model) : 0.9900
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0184 (weeks )
Biowin4 (Primary Survey Model) : 3.9265 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7375
Biowin6 (MITI Non-Linear Model): 0.8137
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0314
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 ): 5.195
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.56E-007
Octanol/air (Koa) model: 3.85E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.64E-006
Mackay model : 1.25E-005
Octanol/air (Koa) model: 3.08E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.9901 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.5900 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.104 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.871 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-Pankow, Mackay avg)
3.08E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 263.6 L/kg (MCI method)
Log Koc: 2.421 (MCI method)
Koc : 1151 L/kg (Kow method)
Log Koc: 3.061 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.551E-003 L/mol-sec
Kb Half-Life at pH 8: 4.826 years
Kb Half-Life at pH 7: 48.261 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.290 (BCF = 195.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5619 days (HL = 0.2743 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.019 (BCF = 104.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.019 (BAF = 104.5)
log Kow used: 3.98 (estimated)
Volatilization from Water:
Henry LC: 0.00149 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.919 hours
Half-Life from Model Lake : 134.8 hours (5.615 days)
Removal In Wastewater Treatment:
Total removal: 52.77 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 24.68 percent
Total to Air: 27.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.523 1.41 1000
Water 27.6 360 1000
Soil 71.5 720 1000
Sediment 0.325 3.24e+003 0
Persistence Time: 242 hr