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CAS Number: 36600-62-1
SMILES : CCC(=O)OCC(COC(=O)C)OC(=O)C
CHEM :
MOL FOR: C10 H16 O6
MOL WT : 232.24
------------------------------ 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): 255.79 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.02 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.66 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5519
log Kow used: 0.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17338 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-009 atm-m3/mole (2.36E-004 Pa-m3/mole)
Group Method: 7.22E-011 atm-m3/mole (7.31E-006 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: 1.107E-006 atm-m3/mole (1.122E-001 Pa-m3/mole)
VP: 0.02 mm Hg (source: MPBPVP)
WS: 5.52E+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: -7.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.871
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1595
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1066 (weeks )
Biowin4 (Primary Survey Model) : 4.1996 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1513
Biowin6 (MITI Non-Linear Model): 0.9880
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0250
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): 2.63 Pa (0.0197 mm Hg)
Log Koa (Koawin est ): 7.871
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-006
Octanol/air (Koa) model: 1.82E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.13E-005
Mackay model : 9.14E-005
Octanol/air (Koa) model: 0.00146
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.9134 E-12 cm3/molecule-sec
Half-Life = 1.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.400 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.63E-005 (Junge-Pankow, Mackay avg)
0.00146 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 77.7 L/kg (MCI method)
Log Koc: 1.890 (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 : 5.762E-001 L/mol-sec
Kb Half-Life at pH 8: 13.922 days
Kb Half-Life at pH 7: 139.220 days
(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) = -3.5350 days (HL = 0.0002917 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.010 (BCF = 1.024)
Log BAF Arnot-Gobas method (upper trophic) = 0.010 (BAF = 1.024)
log Kow used: 0.85 (estimated)
Volatilization from Water:
Henry LC: 7.22E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.236E+007 hours (5.149E+005 days)
Half-Life from Model Lake : 1.348E+008 hours (5.617E+006 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 0.00134 28.8 1000
Water 20.2 360 1000
Soil 79.7 720 1000
Sediment 0.101 3.24e+003 0
Persistence Time: 736 hr