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CAS Number: 22348-96-5
SMILES : O=C(OC)CC(=O)CCCCCCC
CHEM : Decanoic acid, 3-oxo-, methyl ester
MOL FOR: C11 H20 O3
MOL WT : 200.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 2.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0101 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34 (Modified Grain method)
Subcooled liquid VP: 0.0128 mm Hg (25 deg C, Mod-Grain method)
: 1.71 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 520.3
log Kow used: 2.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 604.78 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.46E-007 atm-m3/mole (6.54E-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: 5.116E-006 atm-m3/mole (5.183E-001 Pa-m3/mole)
VP: 0.0101 mm Hg (source: MPBPVP)
WS: 520 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.25 (KowWin est)
Log Kaw used: -4.578 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.828
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9416
Biowin2 (Non-Linear Model) : 0.9964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1726 (weeks )
Biowin4 (Primary Survey Model) : 4.0346 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9245
Biowin6 (MITI Non-Linear Model): 0.9556
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3211
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): 1.71 Pa (0.0128 mm Hg)
Log Koa (Koawin est ): 6.828
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-006
Octanol/air (Koa) model: 1.65E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.35E-005
Mackay model : 0.000141
Octanol/air (Koa) model: 0.000132
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.3320 E-12 cm3/molecule-sec
Half-Life = 0.944 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.326 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000102 (Junge-Pankow, Mackay avg)
0.000132 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 46.51 L/kg (MCI method)
Log Koc: 1.668 (MCI method)
Koc : 199.4 L/kg (Kow method)
Log Koc: 2.300 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.704E-001 L/mol-sec
Kb Half-Life at pH 8: 14.063 days
Kb Half-Life at pH 7: 140.631 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.153 (BCF = 14.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6054 days (HL = 0.02481 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.772 (BCF = 5.913)
Log BAF Arnot-Gobas method (upper trophic) = 0.772 (BAF = 5.913)
log Kow used: 2.25 (estimated)
Volatilization from Water:
Henry LC: 6.46E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1284 hours (53.5 days)
Half-Life from Model Lake : 1.413E+004 hours (588.6 days)
Removal In Wastewater Treatment:
Total removal: 2.59 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.45 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.69 22.7 1000
Water 29.8 360 1000
Soil 68.4 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 451 hr