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CAS Number: 597-71-7
SMILES : O=C(OCC(COC(=O)C)(COC(=O)C)COC(=O)C)C
CHEM : 1,3-Propanediol, 2,2-bis (acetyloxy)methyl -, diacetate
MOL FOR: C13 H20 O8
MOL WT : 304.30
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 0.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 328.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000116 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0155 (Modified Grain method)
MP (exp database): 83.5 deg C
Subcooled liquid VP: 0.00042 mm Hg (25 deg C, Mod-Grain method)
: 0.0561 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2186
log Kow used: 0.85 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 8220 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10593 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.35E-012 atm-m3/mole (7.45E-007 Pa-m3/mole)
Group Method: 2.74E-014 atm-m3/mole (2.78E-009 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: 2.125E-008 atm-m3/mole (2.153E-003 Pa-m3/mole)
VP: 0.000116 mm Hg (source: MPBPVP)
WS: 2.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.85 (KowWin est)
Log Kaw used: -9.522 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.372
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1155
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8754 (weeks )
Biowin4 (Primary Survey Model) : 4.1711 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4487
Biowin6 (MITI Non-Linear Model): 0.9967
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9749
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): 0.056 Pa (0.00042 mm Hg)
Log Koa (Koawin est ): 10.372
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.36E-005
Octanol/air (Koa) model: 0.00578
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00193
Mackay model : 0.00427
Octanol/air (Koa) model: 0.316
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.5211 E-12 cm3/molecule-sec
Half-Life = 1.422 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.066 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0031 (Junge-Pankow, Mackay avg)
0.316 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1109 L/kg (MCI method)
Log Koc: 3.045 (MCI method)
Koc : 18.37 L/kg (Kow method)
Log Koc: 1.264 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.599E-001 L/mol-sec
Kb Half-Life at pH 8: 50.179 days
Kb Half-Life at pH 7: 1.374 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.3201 days (HL = 4.785e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.010 (BCF = 1.022)
Log BAF Arnot-Gobas method (upper trophic) = 0.010 (BAF = 1.022)
log Kow used: 0.85 (estimated)
Volatilization from Water:
Henry LC: 2.74E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.727E+010 hours (1.553E+009 days)
Half-Life from Model Lake : 4.066E+011 hours (1.694E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 4.81e-007 34.1 1000
Water 16.2 360 1000
Soil 83.2 720 1000
Sediment 0.627 3.24e+003 0
Persistence Time: 784 hr