This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 51033-31-9
SMILES : CCCCCCCCCCCC(=O)OCC(COCC(COCC(CO)O)O)O
CHEM :
MOL FOR: C21 H42 O8
MOL WT : 422.56
------------------------------ 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) = 1.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 537.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.11E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 9.47E-013 (Modified Grain method)
Subcooled liquid VP: 1.07E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.43E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 134.1
log Kow used: 1.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 80514 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.00E-015 atm-m3/mole (4.05E-010 Pa-m3/mole)
Group Method: 5.11E-027 atm-m3/mole (5.18E-022 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: 2.948E-017 atm-m3/mole (2.987E-012 Pa-m3/mole)
VP: 7.11E-015 mm Hg (source: MPBPVP)
WS: 134 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.43 (KowWin est)
Log Kaw used: -12.786 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.216
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7692
Biowin2 (Non-Linear Model) : 0.6327
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3264 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2344 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0853
Biowin6 (MITI Non-Linear Model): 0.9596
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5455
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): 1.43E-010 Pa (1.07E-012 mm Hg)
Log Koa (Koawin est ): 14.216
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E+004
Octanol/air (Koa) model: 40.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.9830 E-12 cm3/molecule-sec
Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.759 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 164.7 L/kg (MCI method)
Log Koc: 2.217 (MCI method)
Koc : 4.43 L/kg (Kow method)
Log Koc: 0.646 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.553E-002 L/mol-sec
Kb Half-Life at pH 8: 1.414 years
Kb Half-Life at pH 7: 14.145 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.608 (BCF = 4.056 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1430 days (HL = 0.0007195 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.148 (BCF = 1.406)
Log BAF Arnot-Gobas method (upper trophic) = 0.148 (BAF = 1.406)
log Kow used: 1.43 (estimated)
Volatilization from Water:
Henry LC: 4E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.009E+011 hours (1.254E+010 days)
Half-Life from Model Lake : 3.282E+012 hours (1.368E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 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 0.113 3.52 1000
Water 21.4 208 1000
Soil 78.4 416 1000
Sediment 0.146 1.87e+003 0
Persistence Time: 406 hr