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CAS Num: 010094-41-4
SMILES : O=C(OCCC=CCC)C(CC)C
CHEM : Butanoic acid, 2-methyl-, 3-hexenyl ester
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 4.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 224.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.106 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 19.61
log Kow used: 4.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52.581 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: 7.22E-004 atm-m3/mole (7.31E+001 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: 1.311E-003 atm-m3/mole (1.328E+002 Pa-m3/mole)
VP: 0.106 mm Hg (source: MPBPVP)
WS: 19.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.01 (KowWin est)
Log Kaw used: -1.215 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.225
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9424
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2305 (weeks )
Biowin4 (Primary Survey Model) : 4.0799 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6682
Biowin6 (MITI Non-Linear Model): 0.7999
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2426
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): 13.2 Pa (0.0989 mm Hg)
Log Koa (Koawin est ): 5.225
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E-007
Octanol/air (Koa) model: 4.12E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.22E-006
Mackay model : 1.82E-005
Octanol/air (Koa) model: 3.3E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.7113 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 70.3113 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.047 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.825 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):
1.32E-005 (Junge-Pankow, Mackay avg)
3.3E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 350.5 L/kg (MCI method)
Log Koc: 2.545 (MCI method)
Koc : 1196 L/kg (Kow method)
Log Koc: 3.078 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.132E-002 L/mol-sec
Kb Half-Life at pH 8: 1.941 years
Kb Half-Life at pH 7: 19.408 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.315 (BCF = 206.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6640 days (HL = 0.2168 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.931 (BCF = 85.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.931 (BAF = 85.31)
log Kow used: 4.01 (estimated)
Volatilization from Water:
Henry LC: 0.000722 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.486 hours
Half-Life from Model Lake : 140.9 hours (5.873 days)
Removal In Wastewater Treatment:
Total removal: 44.52 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 27.53 percent
Total to Air: 16.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.337 1.39 1000
Water 22 360 1000
Soil 77.3 720 1000
Sediment 0.324 3.24e+003 0
Persistence Time: 323 hr