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CAS Number: 624-47-5
SMILES : O=C(OCC(O)CO)CC
CHEM : 1,2,3-PROPANETRIOL 1-PROPANOATE
MOL FOR: C6 H12 O4
MOL WT : 148.16
------------------------------ 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) = -0.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 257.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000977 (Modified Grain method)
VP (Pa, 25 deg C) : 0.13 (Modified Grain method)
Subcooled liquid VP: 0.0012 mm Hg (25 deg C, Mod-Grain method)
: 0.16 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.38e+005
log Kow used: -0.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.49E-010 atm-m3/mole (5.56E-005 Pa-m3/mole)
Group Method: 6.89E-014 atm-m3/mole (6.99E-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: 5.635E-010 atm-m3/mole (5.710E-005 Pa-m3/mole)
VP: 0.000977 mm Hg (source: MPBPVP)
WS: 3.38E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.75 (KowWin est)
Log Kaw used: -7.649 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.899
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1687
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3319 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1218 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0354
Biowin6 (MITI Non-Linear Model): 0.9804
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1060
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): 0.16 Pa (0.0012 mm Hg)
Log Koa (Koawin est ): 6.899
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.87E-005
Octanol/air (Koa) model: 1.95E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000677
Mackay model : 0.0015
Octanol/air (Koa) model: 0.000156
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.8684 E-12 cm3/molecule-sec
Half-Life = 0.634 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.609 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00109 (Junge-Pankow, Mackay avg)
0.000156 (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 : 0.4186 L/kg (Kow method)
Log Koc: -0.378 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec
Kb Half-Life at pH 8: 78.647 days
Kb Half-Life at pH 7: 2.153 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) = -2.9048 days (HL = 0.001245 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8964)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8964)
log Kow used: -0.75 (estimated)
Volatilization from Water:
Henry LC: 5.49E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.298E+006 hours (5.409E+004 days)
Half-Life from Model Lake : 1.416E+007 hours (5.9E+005 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 0.018 15.2 1000
Water 28.2 208 1000
Soil 71.7 416 1000
Sediment 0.0593 1.87e+003 0
Persistence Time: 412 hr