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CAS Number: 93090-88-1
SMILES : O=C(OC)CC(O)CCCCCCC(=O)OC
CHEM :
MOL FOR: C12 H22 O5
MOL WT : 246.31
------------------------------ 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) = 1.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.36E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0125 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2270
log Kow used: 1.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2905.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-010 atm-m3/mole (1.12E-005 Pa-m3/mole)
Group Method: 9.74E-012 atm-m3/mole (9.87E-007 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: 1.336E-008 atm-m3/mole (1.354E-003 Pa-m3/mole)
VP: 9.36E-005 mm Hg (source: MPBPVP)
WS: 2.27E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (KowWin est)
Log Kaw used: -8.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.153
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1374
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0953 (weeks )
Biowin4 (Primary Survey Model) : 4.0797 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1241
Biowin6 (MITI Non-Linear Model): 0.9860
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1695
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): 0.0125 Pa (9.36E-005 mm Hg)
Log Koa (Koawin est ): 10.153
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00024
Octanol/air (Koa) model: 0.00349
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00861
Mackay model : 0.0189
Octanol/air (Koa) model: 0.218
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.6253 E-12 cm3/molecule-sec
Half-Life = 0.574 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.891 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0137 (Junge-Pankow, Mackay avg)
0.218 (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 : 24.19 L/kg (Kow method)
Log Koc: 1.384 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.743E-001 L/mol-sec
Kb Half-Life at pH 8: 46.014 days
Kb Half-Life at pH 7: 1.260 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.863 (BCF = 7.299 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7258 days (HL = 0.00188 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.277 (BCF = 1.894)
Log BAF Arnot-Gobas method (upper trophic) = 0.277 (BAF = 1.894)
log Kow used: 1.81 (estimated)
Volatilization from Water:
Henry LC: 9.74E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.434E+007 hours (3.931E+006 days)
Half-Life from Model Lake : 1.029E+009 hours (4.288E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 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 0.000209 13.8 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr