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CAS Number: 93980-59-7
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)OC1COC(C1OC(=O)CCCCCCCCCCCCCCCCCCCCC)C(CO)O
C(=O)CCCCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C72 H138 O8
MOL WT : 1131.90
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 28.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1048.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.06E-032 (Modified Grain method)
VP (Pa, 25 deg C) : 5.42E-030 (Modified Grain method)
Subcooled liquid VP: 2.08E-028 mm Hg (25 deg C, Mod-Grain method)
: 2.78E-026 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.904e-026
log Kow used: 28.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1319e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.77E-009 atm-m3/mole (1.79E-004 Pa-m3/mole)
Group Method: 9.30E-010 atm-m3/mole (9.42E-005 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: 1.504E+010 atm-m3/mole (1.524E+015 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 9.9E-026 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 28.25 (KowWin est)
Log Kaw used: -7.140 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 35.390
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8679
Biowin2 (Non-Linear Model) : 0.9163
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1648 (months )
Biowin4 (Primary Survey Model) : 3.8285 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.5606
Biowin6 (MITI Non-Linear Model): 0.9835
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4531
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.77E-026 Pa (2.08E-028 mm Hg)
Log Koa (Koawin est ): 35.390
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E+020
Octanol/air (Koa) model: 6.03E+022
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 = 112.1325 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.145 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 : 1E+010 L/kg (MCI method)
Log Koc: 16.387 (MCI method)
Koc : 8.275E+015 L/kg (Kow method)
Log Koc: 15.918 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.423E-002 L/mol-sec
Kb Half-Life at pH 8: 124.900 days
Kb Half-Life at pH 7: 3.420 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) = 4.1317 days (HL = 1.354e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 28.25 (estimated)
Volatilization from Water:
Henry LC: 1.77E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.113E+006 hours (4.637E+004 days)
Half-Life from Model Lake : 1.214E+007 hours (5.059E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0565 2.29 1000
Water 13.2 1.44e+003 1000
Soil 86.8 2.88e+003 1000
Sediment 1.19e-014 1.3e+004 0
Persistence Time: 1.72e+003 hr