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CAS Num: 000139-45-7
SMILES : O=C(OCC(OC(=O)CC)COC(=O)CC)CC
CHEM : 1,2,3-Propanetriol, tripropanoate
MOL FOR: C12 H20 O6
MOL WT : 260.29
------------------------------ 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) = 1.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 288.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00361 (Modified Grain method)
VP (Pa, 25 deg C) : 0.481 (Modified Grain method)
BP (exp database): 175-176 @ 20 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 560.2
log Kow used: 1.84 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3070 mg/L (37 deg C)
Exper. Ref: FUNASAKI,N ET AL. (1976)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1638.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-009 atm-m3/mole (4.15E-004 Pa-m3/mole)
Group Method: 1.44E-010 atm-m3/mole (1.46E-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: 2.207E-006 atm-m3/mole (2.236E-001 Pa-m3/mole)
VP: 0.00361 mm Hg (source: MPBPVP)
WS: 560 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.84 (KowWin est)
Log Kaw used: -6.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.616
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1462
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0446 (weeks )
Biowin4 (Primary Survey Model) : 4.1591 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1666
Biowin6 (MITI Non-Linear Model): 0.9885
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0770
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): 0.481 Pa (0.00361 mm Hg)
Log Koa (Koawin est ): 8.616
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.23E-006
Octanol/air (Koa) model: 0.000101
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000225
Mackay model : 0.000498
Octanol/air (Koa) model: 0.00805
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.7427 E-12 cm3/molecule-sec
Half-Life = 1.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.174 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000362 (Junge-Pankow, Mackay avg)
0.00805 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 282.7 L/kg (MCI method)
Log Koc: 2.451 (MCI method)
Koc : 64.81 L/kg (Kow method)
Log Koc: 1.812 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.210E-001 L/mol-sec
Kb Half-Life at pH 8: 15.397 days
Kb Half-Life at pH 7: 153.967 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.879 (BCF = 7.561 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.2567 days (HL = 0.0005537 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.285 (BCF = 1.93)
Log BAF Arnot-Gobas method (upper trophic) = 0.285 (BAF = 1.93)
log Kow used: 1.84 (estimated)
Volatilization from Water:
Henry LC: 1.44E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.56E+006 hours (2.733E+005 days)
Half-Life from Model Lake : 7.156E+007 hours (2.982E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 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 0.00255 26.4 1000
Water 17.3 360 1000
Soil 82.5 720 1000
Sediment 0.215 3.24e+003 0
Persistence Time: 769 hr