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CAS Num: 028369-24-6
SMILES : CCCCCC=CC=CC(=O)OCCCC
CHEM : 2,4-Decadienoic acid, butyl ester, (E,Z)-
MOL FOR: C14 H24 O2
MOL WT : 224.35
------------------------------ 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) = 5.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 290.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00319 (Modified Grain method)
VP (Pa, 25 deg C) : 0.425 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.889
log Kow used: 5.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0692 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-003 atm-m3/mole (1.35E+002 Pa-m3/mole)
Group Method: 2.56E-004 atm-m3/mole (2.60E+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: 1.059E-003 atm-m3/mole (1.073E+002 Pa-m3/mole)
VP: 0.00319 mm Hg (source: MPBPVP)
WS: 0.889 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.35 (KowWin est)
Log Kaw used: -1.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.615
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0318
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4403 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2912 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7599
Biowin6 (MITI Non-Linear Model): 0.8395
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1012
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): 0.425 Pa (0.00319 mm Hg)
Log Koa (Koawin est ): 6.615
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.05E-006
Octanol/air (Koa) model: 1.01E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000255
Mackay model : 0.000564
Octanol/air (Koa) model: 8.09E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.5583 E-12 cm3/molecule-sec
Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.155 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.000409 (Junge-Pankow, Mackay avg)
8.09E-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 : 6588 L/kg (Kow method)
Log Koc: 3.819 (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 = 1.819 (BCF = 65.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1069 days (HL = 0.7817 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.495 (BCF = 312.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.498 (BAF = 314.8)
log Kow used: 5.35 (estimated)
Volatilization from Water:
Henry LC: 0.000256 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.954 hours
Half-Life from Model Lake : 179.6 hours (7.485 days)
Removal In Wastewater Treatment:
Total removal: 86.36 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 84.64 percent
Total to Air: 1.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.52 2.36 1000
Water 22.8 208 1000
Soil 75.5 416 1000
Sediment 1.13 1.87e+003 0
Persistence Time: 261 hr