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CAS Number: 292167-40-9
SMILES : CC(C)C(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)OC6C(C(C(C(O6)
CO)O)O)O)O)O)C)C)(COC7C(C(C(C(O7)CO)O)O)O)O
CHEM :
MOL FOR: C43 H72 O16
MOL WT : 845.04
------------------------------ 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) = -0.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1031.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.02E-034 (Modified Grain method)
VP (Pa, 25 deg C) : 9.35E-032 (Modified Grain method)
Subcooled liquid VP: 3.6E-030 mm Hg (25 deg C, Mod-Grain method)
: 4.79E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.055
log Kow used: -0.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.21E-027 atm-m3/mole (3.25E-022 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: 1.380E-031 atm-m3/mole (1.399E-026 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 8.05 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.39 (KowWin est)
Log Kaw used: -24.882 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.492
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0389
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7729 (months )
Biowin4 (Primary Survey Model) : 3.2021 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0561
Biowin6 (MITI Non-Linear Model): 0.0050
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4891
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): 4.8E-028 Pa (3.6E-030 mm Hg)
Log Koa (Koawin est ): 24.492
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.25E+021
Octanol/air (Koa) model: 7.62E+011
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 = 216.7648 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.592 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 : 2.561E+008 L/kg (MCI method)
Log Koc: 8.408 (MCI method)
Koc : 0.3541 L/kg (Kow method)
Log Koc: -0.451 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.657E-004 L/mol-sec
Kb Half-Life at pH 8: 82.659 years
Kb Half-Life at pH 7: 826.593 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) = -3.3592 days (HL = 0.0004374 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9008)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9008)
log Kow used: -0.39 (estimated)
Volatilization from Water:
Henry LC: 3.21E-027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.302E+023 hours (2.209E+022 days)
Half-Life from Model Lake : 5.784E+024 hours (2.41E+023 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0111 1.18 1000
Water 1.29 1.44e+003 1000
Soil 30 2.88e+003 1000
Sediment 68.7 1.3e+004 0
Persistence Time: 4.82e+003 hr