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CAS Number: 18696-55-4
SMILES : OC(=O)C(C)OC(=O)C(C)OC(=O)CCCCCCCCCCCCC
CHEM :
MOL FOR: C20 H36 O6
MOL WT : 372.51
------------------------------ 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) = 5.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.58E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.1E-005 (Modified Grain method)
Subcooled liquid VP: 1.84E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000245 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1035
log Kow used: 5.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.48702 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.22E-009 atm-m3/mole (8.33E-004 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: 7.482E-007 atm-m3/mole (7.582E-002 Pa-m3/mole)
VP: 1.58E-007 mm Hg (source: MPBPVP)
WS: 0.103 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.90 (KowWin est)
Log Kaw used: -6.474 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.374
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0997
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3193 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4229 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9654
Biowin6 (MITI Non-Linear Model): 0.9433
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7903
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): 0.000245 Pa (1.84E-006 mm Hg)
Log Koa (Koawin est ): 12.374
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0122
Octanol/air (Koa) model: 0.581
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.306
Mackay model : 0.495
Octanol/air (Koa) model: 0.979
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.9475 E-12 cm3/molecule-sec
Half-Life = 0.536 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.434 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.4 (Junge-Pankow, Mackay avg)
0.979 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 682.7 L/kg (MCI method)
Log Koc: 2.834 (MCI method)
Koc : 1941 L/kg (Kow method)
Log Koc: 3.288 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.113E-001 L/mol-sec
Kb Half-Life at pH 8: 72.064 days
Kb Half-Life at pH 7: 1.973 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1436 days (HL = 0.07184 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.434 (BCF = 27.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.434 (BAF = 27.16)
log Kow used: 5.90 (estimated)
Volatilization from Water:
Henry LC: 8.22E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.375E+005 hours (5728 days)
Half-Life from Model Lake : 1.5E+006 hours (6.249E+004 days)
Removal In Wastewater Treatment:
Total removal: 91.68 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 90.91 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 0.288 12.9 1000
Water 19.9 208 1000
Soil 79.5 416 1000
Sediment 0.35 1.87e+003 0
Persistence Time: 422 hr