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CAS Number: 91052-68-5
SMILES : OCC(O)COC(=O)CC(=O)CCCCC
CHEM : 2,3-dihydroxypropyl 3-oxooctanoate
MOL FOR: C11 H20 O5
MOL WT : 232.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -0.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 354.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.67E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.56E-005 (Modified Grain method)
Subcooled liquid VP: 1.78E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000237 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.824e+004
log Kow used: -0.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.9374e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.63E-013 atm-m3/mole (8.75E-008 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: 1.401E-012 atm-m3/mole (1.420E-007 Pa-m3/mole)
VP: 2.67E-007 mm Hg (source: MPBPVP)
WS: 5.82E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.34 (KowWin est)
Log Kaw used: -10.452 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.112
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2439
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4219 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2473 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1005
Biowin6 (MITI Non-Linear Model): 0.9826
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5004
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): 0.000237 Pa (1.78E-006 mm Hg)
Log Koa (Koawin est ): 10.112
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0126
Octanol/air (Koa) model: 0.00318
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.313
Mackay model : 0.503
Octanol/air (Koa) model: 0.203
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.6999 E-12 cm3/molecule-sec
Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.196 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.408 (Junge-Pankow, Mackay avg)
0.203 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 1.107 L/kg (Kow method)
Log Koc: 0.044 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.388E-001 L/mol-sec
Kb Half-Life at pH 8: 14.890 days
Kb Half-Life at pH 7: 148.896 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0450 days (HL = 0.0009016 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9018)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9018)
log Kow used: -0.34 (estimated)
Volatilization from Water:
Henry LC: 8.63E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.034E+009 hours (4.308E+007 days)
Half-Life from Model Lake : 1.128E+010 hours (4.7E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 4.26e-005 10.4 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr