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CAS Number: 253596-70-2
SMILES : O=C(OCC=CCCCC)CC(C)C
CHEM : [(E)-hept-2-enyl] 3-methylbutanoate
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 4.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 242.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0406 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.41 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.351
log Kow used: 4.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.431 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.98E-003 atm-m3/mole (2.00E+002 Pa-m3/mole)
Group Method: 1.81E-003 atm-m3/mole (1.84E+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: 1.668E-003 atm-m3/mole (1.690E+002 Pa-m3/mole)
VP: 0.0406 mm Hg (source: MPBPVP)
WS: 6.35 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.50 (KowWin est)
Log Kaw used: -1.092 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.592
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9357
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1995 (weeks )
Biowin4 (Primary Survey Model) : 4.0597 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6759
Biowin6 (MITI Non-Linear Model): 0.8038
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2685
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): 5.21 Pa (0.0391 mm Hg)
Log Koa (Koawin est ): 5.592
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.75E-007
Octanol/air (Koa) model: 9.59E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.08E-005
Mackay model : 4.6E-005
Octanol/air (Koa) model: 7.68E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.8493 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 72.4493 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.979 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.772 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):
3.34E-005 (Junge-Pankow, Mackay avg)
7.68E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 598 L/kg (MCI method)
Log Koc: 2.777 (MCI method)
Koc : 2231 L/kg (Kow method)
Log Koc: 3.349 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.834E-002 L/mol-sec
Kb Half-Life at pH 8: 165.952 days
Kb Half-Life at pH 7: 4.544 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.639 (BCF = 435.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5249 days (HL = 0.2986 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.088 (BCF = 122.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.088 (BAF = 122.5)
log Kow used: 4.50 (estimated)
Volatilization from Water:
Henry LC: 0.00181 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.893 hours
Half-Life from Model Lake : 138.7 hours (5.78 days)
Removal In Wastewater Treatment:
Total removal: 69.39 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 48.67 percent
Total to Air: 20.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.394 1.38 1000
Water 22.5 360 1000
Soil 76.6 720 1000
Sediment 0.512 3.24e+003 0
Persistence Time: 293 hr