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CAS Number: 55306-04-2
SMILES : O=C(OC1OC(C(O)C(O)C1O)CO)C64C(C3=CCC2C5(CO)CC(O)C(O)C(C)(CO)C5CCC2(C)
C3(C)CC4)CC(C)(C)CC6
CHEM :
MOL FOR: C36 H58 O11
MOL WT : 666.86
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 842.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.48E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 7.31E-025 (Modified Grain method)
Subcooled liquid VP: 2.81E-023 mm Hg (25 deg C, Mod-Grain method)
: 3.75E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.75
log Kow used: 0.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.46E-020 atm-m3/mole (5.53E-015 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: 3.260E-028 atm-m3/mole (3.303E-023 Pa-m3/mole)
VP: 5.48E-027 mm Hg (source: MPBPVP)
WS: 14.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.70 (KowWin est)
Log Kaw used: -17.651 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.351
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4232
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8641 (months )
Biowin4 (Primary Survey Model) : 3.2198 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2267
Biowin6 (MITI Non-Linear Model): 0.1530
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2716
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): 3.75E-021 Pa (2.81E-023 mm Hg)
Log Koa (Koawin est ): 18.351
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.01E+014
Octanol/air (Koa) model: 5.51E+005
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 = 216.0833 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.594 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 1.647E+007 L/kg (MCI method)
Log Koc: 7.217 (MCI method)
Koc : 2.154 L/kg (Kow method)
Log Koc: 0.333 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.134E-006 L/mol-sec
Kb Half-Life at pH 8: 1.029E+004 years
Kb Half-Life at pH 7: 1.029E+005 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) = -2.1995 days (HL = 0.006316 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.001 (BCF = 0.9967)
Log BAF Arnot-Gobas method (upper trophic) = -0.001 (BAF = 0.9967)
log Kow used: 0.70 (estimated)
Volatilization from Water:
Henry LC: 5.46E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.769E+016 hours (1.154E+015 days)
Half-Life from Model Lake : 3.021E+017 hours (1.259E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.00864 0.9 1000
Water 1.34 1.44e+003 1000
Soil 30 2.88e+003 1000
Sediment 68.6 1.3e+004 0
Persistence Time: 4.77e+003 hr