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CAS Number: 91052-70-9
SMILES : OCC(O)COC(=O)CC(=O)CCCCCCCCC
CHEM : 2,3-dihydroxypropyl 3-oxododecanoate
MOL FOR: C15 H28 O5
MOL WT : 288.39
------------------------------ 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) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 401.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.64E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.19E-007 (Modified Grain method)
Subcooled liquid VP: 7.07E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.42E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 593.1
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6124.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-012 atm-m3/mole (2.72E-007 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: 2.969E-012 atm-m3/mole (3.008E-007 Pa-m3/mole)
VP: 4.64E-009 mm Hg (source: MPBPVP)
WS: 593 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (KowWin est)
Log Kaw used: -9.960 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.580
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2172
Biowin2 (Non-Linear Model) : 0.9987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2979 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1664 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1313
Biowin6 (MITI Non-Linear Model): 0.9842
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6043
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): 9.43E-006 Pa (7.07E-008 mm Hg)
Log Koa (Koawin est ): 11.580
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.318
Octanol/air (Koa) model: 0.0933
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.92
Mackay model : 0.962
Octanol/air (Koa) model: 0.882
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.3521 E-12 cm3/molecule-sec
Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.229 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.941 (Junge-Pankow, Mackay avg)
0.882 (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 : 13.44 L/kg (Kow method)
Log Koc: 1.128 (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 = 0.736 (BCF = 5.443 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4884 days (HL = 0.003248 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.210 (BCF = 1.623)
Log BAF Arnot-Gobas method (upper trophic) = 0.210 (BAF = 1.623)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 2.68E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.71E+008 hours (1.546E+007 days)
Half-Life from Model Lake : 4.047E+009 hours (1.686E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 0.00128 8.46 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr