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CAS Number: 28643-80-3
SMILES : O([Na])C(=O)C(C)C1OC(CCC1C)CC6OC2(OC(CC2C)(C)C5OC(C)(C4OC(C3OC(O)(CO)
C(C)CC3C)CC4C)CC5)C(C(OC)C6)C
CHEM :
MOL FOR: C40 H67 O11 Na1
MOL WT : 746.96
------------------------------ 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) = 3.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 966.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.11E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 2.81E-028 (Modified Grain method)
Subcooled liquid VP: 1.08E-026 mm Hg (25 deg C, Mod-Grain method)
: 1.44E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01632
log Kow used: 3.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.90806 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.70E-025 atm-m3/mole (6.79E-020 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: 1.271E-028 atm-m3/mole (1.288E-023 Pa-m3/mole)
VP: 2.11E-030 mm Hg (source: MPBPVP)
WS: 0.0163 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.53 (KowWin est)
Log Kaw used: -22.562 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.092
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -2.5334
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2125 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6348 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4373
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.2994
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): 1.44E-024 Pa (1.08E-026 mm Hg)
Log Koa (Koawin est ): 26.092
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E+018
Octanol/air (Koa) model: 3.03E+013
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 = 225.4182 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.569 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 : 486.2 L/kg (MCI method)
Log Koc: 2.687 (MCI method)
Koc : 4.479 L/kg (Kow method)
Log Koc: 0.651 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4057 days (HL = 25.45 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.183 (BCF = 1522)
Log BAF Arnot-Gobas method (upper trophic) = 5.526 (BAF = 3.354e+005)
log Kow used: 7.35 (estimated)
Volatilization from Water:
Henry LC: 6.7E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.388E+021 hours (9.951E+019 days)
Half-Life from Model Lake : 2.605E+022 hours (1.086E+021 days)
Removal In Wastewater Treatment:
Total removal: 13.73 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.54 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 0.0135 1.14 1000
Water 9.23 4.32e+003 1000
Soil 90.4 8.64e+003 1000
Sediment 0.314 3.89e+004 0
Persistence Time: 3.79e+003 hr