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CAS Num: 036291-32-4
SMILES : OC(=O)CC(O)(C(=O)O)CC(=O)OCC(O)CO
CHEM :
MOL FOR: C9 H14 O9
MOL WT : 266.21
------------------------------ 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) = -3.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 473.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.03E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.7E-010 (Modified Grain method)
Subcooled liquid VP: 1.43E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.91E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.30 (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 : 6.28E-018 atm-m3/mole (6.37E-013 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.111E-019 atm-m3/mole (7.205E-014 Pa-m3/mole)
VP: 2.03E-012 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.30 (KowWin est)
Log Kaw used: -15.590 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.290
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0739
Biowin2 (Non-Linear Model) : 0.9940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5881 (days-weeks )
Biowin4 (Primary Survey Model) : 4.5692 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1631
Biowin6 (MITI Non-Linear Model): 0.9729
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2509
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): 1.91E-008 Pa (1.43E-010 mm Hg)
Log Koa (Koawin est ): 12.290
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 157
Octanol/air (Koa) model: 0.479
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.975
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.3537 E-12 cm3/molecule-sec
Half-Life = 0.501 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.011 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.975 (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 : 0.002766 L/kg (Kow method)
Log Koc: -2.558 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.825E-003 L/mol-sec
Kb Half-Life at pH 8: 5.742 years
Kb Half-Life at pH 7: 57.424 years
(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) = -3.7504 days (HL = 0.0001777 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -3.30 (estimated)
Volatilization from Water:
Henry LC: 6.28E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.521E+014 hours (6.338E+012 days)
Half-Life from Model Lake : 1.659E+015 hours (6.914E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.7e-006 12 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr