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CAS Num: 000060-01-5
SMILES : O=C(OCC(OC(=O)CCC)COC(=O)CCC)CCC
CHEM : Butanoic acid, 1,2,3-propanetriyl ester
MOL FOR: C15 H26 O6
MOL WT : 302.37
------------------------------ 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) = 3.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 330.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00131 (Modified Grain method)
VP (Pa, 25 deg C) : 0.175 (Modified Grain method)
MP (exp database): -75 deg C
BP (exp database): 307.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 17.74
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 133 mg/L (37 deg C)
Exper. Ref: FUNASAKI,N ET AL. (1976)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 46.614 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.59E-009 atm-m3/mole (9.71E-004 Pa-m3/mole)
Group Method: 4.06E-010 atm-m3/mole (4.11E-005 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: 2.938E-005 atm-m3/mole (2.977E+000 Pa-m3/mole)
VP: 0.00131 mm Hg (source: MPBPVP)
WS: 17.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (KowWin est)
Log Kaw used: -6.407 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.717
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1261
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9516 (weeks )
Biowin4 (Primary Survey Model) : 4.0984 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1897
Biowin6 (MITI Non-Linear Model): 0.9893
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1550
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): 0.175 Pa (0.00131 mm Hg)
Log Koa (Koawin est ): 9.717
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-005
Octanol/air (Koa) model: 0.00128
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00062
Mackay model : 0.00137
Octanol/air (Koa) model: 0.0928
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.3890 E-12 cm3/molecule-sec
Half-Life = 0.799 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.586 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000996 (Junge-Pankow, Mackay avg)
0.0928 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1711 L/kg (MCI method)
Log Koc: 3.233 (MCI method)
Koc : 421.5 L/kg (Kow method)
Log Koc: 2.625 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.201E-001 L/mol-sec
Kb Half-Life at pH 8: 25.063 days
Kb Half-Life at pH 7: 250.627 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.851 (BCF = 70.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8393 days (HL = 0.001448 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.806 (BCF = 6.403)
Log BAF Arnot-Gobas method (upper trophic) = 0.806 (BAF = 6.403)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 4.06E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.508E+006 hours (1.045E+005 days)
Half-Life from Model Lake : 2.736E+007 hours (1.14E+006 days)
Removal In Wastewater Treatment:
Total removal: 9.38 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.23 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 0.007 19.2 1000
Water 16.1 360 1000
Soil 83 720 1000
Sediment 0.913 3.24e+003 0
Persistence Time: 785 hr