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CAS Num: 007384-98-7
SMILES : O=C(OCC(OC(=O)CCCCCCC)C)CCCCCCC
CHEM : Octanoic acid, 1-methyl-1,2-ethanediyl ester
MOL FOR: C19 H36 O4
MOL WT : 328.50
------------------------------ 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) = 6.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 351.40 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000122 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0163 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01534
log Kow used: 6.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.027776 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.20E-005 atm-m3/mole (2.23E+000 Pa-m3/mole)
Group Method: 8.68E-006 atm-m3/mole (8.79E-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: 3.438E-003 atm-m3/mole (3.483E+002 Pa-m3/mole)
VP: 0.000122 mm Hg (source: MPBPVP)
WS: 0.0153 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.72 (KowWin est)
Log Kaw used: -3.046 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.766
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1564
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3503 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3699 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0153
Biowin6 (MITI Non-Linear Model): 0.9700
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4776
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): 0.0163 Pa (0.000122 mm Hg)
Log Koa (Koawin est ): 9.766
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000184
Octanol/air (Koa) model: 0.00143
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00662
Mackay model : 0.0145
Octanol/air (Koa) model: 0.103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.4722 E-12 cm3/molecule-sec
Half-Life = 0.522 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.270 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0106 (Junge-Pankow, Mackay avg)
0.103 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6167 L/kg (MCI method)
Log Koc: 3.790 (MCI method)
Koc : 3.243E+004 L/kg (Kow method)
Log Koc: 4.511 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.836E-001 L/mol-sec
Kb Half-Life at pH 8: 43.696 days
Kb Half-Life at pH 7: 1.196 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.724 (BCF = 529.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9097 days (HL = 0.1231 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.411 (BCF = 25.74)
Log BAF Arnot-Gobas method (upper trophic) = 1.412 (BAF = 25.84)
log Kow used: 6.72 (estimated)
Volatilization from Water:
Henry LC: 8.68E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 124.1 hours (5.171 days)
Half-Life from Model Lake : 1506 hours (62.74 days)
Removal In Wastewater Treatment:
Total removal: 93.67 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.89 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.76 12.5 1000
Water 26.2 208 1000
Soil 69.6 416 1000
Sediment 2.47 1.87e+003 0
Persistence Time: 290 hr