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CAS Num: 000102-76-1
SMILES : O=C(OCC(OC(=O)C)COC(=O)C)C
CHEM : 1,2,3-Propanetriol, triacetate
MOL FOR: C9 H14 O6
MOL WT : 218.21
------------------------------ 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) = 0.36
Log Kow (Exper. database match) = 0.25
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 238.15 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00524 (Modified Grain method)
VP (Pa, 25 deg C) : 0.699 (Modified Grain method)
MP (exp database): 078 deg C
BP (exp database): 259 deg C
VP (exp database): 2.48E-03 mm Hg (3.31E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00829 mm Hg (25 deg C, exp database VP )
: 1.11 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.152e+004
log Kow used: 0.25 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5.8e+004 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56100 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.75E-009 atm-m3/mole (1.77E-004 Pa-m3/mole)
Group Method: 5.11E-011 atm-m3/mole (5.18E-006 Pa-m3/mole)
Exper Database: 1.23E-08 atm-m3/mole (1.25E-003 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: 6.991E-008 atm-m3/mole (7.084E-003 Pa-m3/mole)
VP: 0.00524 mm Hg (source: MPBPVP)
WS: 2.15E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.25 (exp database)
Log Kaw used: -6.299 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.549
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1662
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1376 (weeks )
Biowin4 (Primary Survey Model) : 4.2198 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1436
Biowin6 (MITI Non-Linear Model): 0.9877
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9991
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): 1.11 Pa (0.00829 mm Hg)
Log Koa (Koawin est ): 6.549
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.71E-006
Octanol/air (Koa) model: 8.69E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.8E-005
Mackay model : 0.000217
Octanol/air (Koa) model: 6.95E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.4987 E-12 cm3/molecule-sec
Half-Life = 1.259 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.102 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000158 (Junge-Pankow, Mackay avg)
6.95E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 40.73 L/kg (MCI method)
Log Koc: 1.610 (MCI method)
Koc : 8.554 L/kg (Kow method)
Log Koc: 0.932 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.172E-001 L/mol-sec
Kb Half-Life at pH 8: 12.997 days
Kb Half-Life at pH 7: 129.965 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) = -3.7089 days (HL = 0.0001955 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.927)
Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.927)
log Kow used: 0.25 (expkow database)
Volatilization from Water:
Henry LC: 1.23E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.032E+004 hours (2930 days)
Half-Life from Model Lake : 7.672E+005 hours (3.197E+004 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 0.214 30.2 1000
Water 23.6 360 1000
Soil 76.1 720 1000
Sediment 0.083 3.24e+003 0
Persistence Time: 670 hr