This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 26699-71-8
SMILES : O=C(OCC(O)CO)CCCCC(=O)(O)
CHEM :
MOL FOR: C9 H16 O6
MOL WT : 220.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.3E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.06E-006 (Modified Grain method)
Subcooled liquid VP: 3.17E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.22E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.341e+005
log Kow used: -0.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.19E-015 atm-m3/mole (7.28E-010 Pa-m3/mole)
Group Method: 1.34E-019 atm-m3/mole (1.36E-014 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: 2.847E-014 atm-m3/mole (2.885E-009 Pa-m3/mole)
VP: 2.3E-008 mm Hg (source: MPBPVP)
WS: 2.34E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.51 (KowWin est)
Log Kaw used: -12.532 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.022
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2070
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5373 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4034 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1500
Biowin6 (MITI Non-Linear Model): 0.9857
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4503
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): 4.23E-005 Pa (3.17E-007 mm Hg)
Log Koa (Koawin est ): 12.022
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.071
Octanol/air (Koa) model: 0.258
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.719
Mackay model : 0.85
Octanol/air (Koa) model: 0.954
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.9754 E-12 cm3/molecule-sec
Half-Life = 0.510 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.119 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.785 (Junge-Pankow, Mackay avg)
0.954 (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 : 0.09664 L/kg (Kow method)
Log Koc: -1.015 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec
Kb Half-Life at pH 8: 128.021 days
Kb Half-Life at pH 7: 3.505 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) = -2.8092 days (HL = 0.001552 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8989)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8989)
log Kow used: -0.51 (estimated)
Volatilization from Water:
Henry LC: 7.19E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.208E+011 hours (5.035E+009 days)
Half-Life from Model Lake : 1.318E+012 hours (5.493E+010 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 9.43e-007 12.2 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr