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CAS Number: 30701-38-3
SMILES : O2C(CO)C(O)C(O)C(O)C2OC1(CO)OC(COC(=O)CCCCCCCCCCCCC)C(OC(=O)CCCCCCCCC
CCCC)C1O
CHEM :
MOL FOR: C40 H74 O13
MOL WT : 763.03
------------------------------ 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) = 8.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 868.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.13E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 8.18E-026 (Modified Grain method)
Subcooled liquid VP: 3.14E-024 mm Hg (25 deg C, Mod-Grain method)
: 4.19E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.888e-007
log Kow used: 8.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.063309 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.70E-021 atm-m3/mole (1.72E-016 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: 7.802E-022 atm-m3/mole (7.906E-017 Pa-m3/mole)
VP: 6.13E-028 mm Hg (source: MPBPVP)
WS: 7.89E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.46 (KowWin est)
Log Kaw used: -19.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.618
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6759
Biowin2 (Non-Linear Model) : 0.2168
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1118 (weeks )
Biowin4 (Primary Survey Model) : 4.3370 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.6031
Biowin6 (MITI Non-Linear Model): 0.8902
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0931
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): 4.19E-022 Pa (3.14E-024 mm Hg)
Log Koa (Koawin est ): 27.618
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.17E+015
Octanol/air (Koa) model: 1.02E+015
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 = 140.3725 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.914 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 : 1.311E+006 L/kg (MCI method)
Log Koc: 6.118 (MCI method)
Koc : 2.392E+004 L/kg (Kow method)
Log Koc: 4.379 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.271E-002 L/mol-sec
Kb Half-Life at pH 8: 127.932 days
Kb Half-Life at pH 7: 3.503 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.811 (BCF = 647.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8159 days (HL = 0.01528 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.034 (BCF = 1.08)
Log BAF Arnot-Gobas method (upper trophic) = 0.034 (BAF = 1.081)
log Kow used: 8.46 (estimated)
Volatilization from Water:
Henry LC: 1.7E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.513E+017 hours (3.964E+016 days)
Half-Life from Model Lake : 1.038E+019 hours (4.324E+017 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.116 1.83 1000
Water 14.2 360 1000
Soil 53.9 720 1000
Sediment 31.7 3.24e+003 0
Persistence Time: 684 hr