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CAS Number: 50809-53-5
SMILES : CCCCCC(=O)OC(CO)C1C(C(CO1)O)O
CHEM :
MOL FOR: C12 H22 O6
MOL WT : 262.31
------------------------------ 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) = -0.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 395.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.95E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.94E-007 (Modified Grain method)
Subcooled liquid VP: 4.48E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.97E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.051e+004
log Kow used: -0.01 (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 : 5.37E-014 atm-m3/mole (5.44E-009 Pa-m3/mole)
Group Method: 3.54E-021 atm-m3/mole (3.58E-016 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: 4.964E-014 atm-m3/mole (5.030E-009 Pa-m3/mole)
VP: 2.95E-009 mm Hg (source: MPBPVP)
WS: 2.05E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.01 (KowWin est)
Log Kaw used: -11.658 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.648
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0341
Biowin2 (Non-Linear Model) : 0.9941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5293 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3459 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0143
Biowin6 (MITI Non-Linear Model): 0.9020
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7141
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): 5.97E-006 Pa (4.48E-008 mm Hg)
Log Koa (Koawin est ): 11.648
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.502
Octanol/air (Koa) model: 0.109
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.948
Mackay model : 0.976
Octanol/air (Koa) model: 0.897
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.7275 E-12 cm3/molecule-sec
Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.004 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.962 (Junge-Pankow, Mackay avg)
0.897 (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 : 0.8719 L/kg (Kow method)
Log Koc: -0.060 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.710E-002 L/mol-sec
Kb Half-Life at pH 8: 170.326 days
Kb Half-Life at pH 7: 4.663 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) = -2.8376 days (HL = 0.001453 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9119)
Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9119)
log Kow used: -0.01 (estimated)
Volatilization from Water:
Henry LC: 5.37E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.766E+010 hours (7.358E+008 days)
Half-Life from Model Lake : 1.926E+011 hours (8.026E+009 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 3.95e-005 6.01 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr