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CAS Num: 007492-45-7
SMILES : O=C(OCCCC)C=CCCCCCCC
CHEM : 2-Decenoic acid, butyl ester
MOL FOR: C14 H26 O2
MOL WT : 226.36
------------------------------ 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) = 5.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 285.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0041 (Modified Grain method)
VP (Pa, 25 deg C) : 0.546 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5682
log Kow used: 5.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.94374 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.86E-003 atm-m3/mole (1.88E+002 Pa-m3/mole)
Group Method: 1.17E-003 atm-m3/mole (1.19E+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: 2.149E-003 atm-m3/mole (2.178E+002 Pa-m3/mole)
VP: 0.0041 mm Hg (source: MPBPVP)
WS: 0.568 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.56 (KowWin est)
Log Kaw used: -1.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.679
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0308
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4358 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2883 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8404
Biowin6 (MITI Non-Linear Model): 0.9167
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3002
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): 0.547 Pa (0.0041 mm Hg)
Log Koa (Koawin est ): 6.679
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.49E-006
Octanol/air (Koa) model: 1.17E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000198
Mackay model : 0.000439
Octanol/air (Koa) model: 9.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.4244 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 35.0844 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.958 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.658 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000319 (Junge-Pankow, Mackay avg)
9.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2361 L/kg (MCI method)
Log Koc: 3.373 (MCI method)
Koc : 8608 L/kg (Kow method)
Log Koc: 3.935 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.497E-003 L/mol-sec
Kb Half-Life at pH 8: 2.929 years
Kb Half-Life at pH 7: 29.295 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.961 (BCF = 91.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1953 days (HL = 0.6378 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.398 (BCF = 250.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.402 (BAF = 252.2)
log Kow used: 5.56 (estimated)
Volatilization from Water:
Henry LC: 0.00117 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.288 hours
Half-Life from Model Lake : 151.1 hours (6.297 days)
Removal In Wastewater Treatment:
Total removal: 89.58 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 86.47 percent
Total to Air: 2.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.63 6.8 1000
Water 21.1 208 1000
Soil 76.3 416 1000
Sediment 1.03 1.87e+003 0
Persistence Time: 249 hr