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CAS Number: 1392-82-1
SMILES : CC(C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O
)O)C)C)C7CC(C(O7)O)(C(C)C)O
CHEM :
MOL FOR: C37 H60 O12
MOL WT : 696.88
------------------------------ 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) = 0.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 837.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.03E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-024 (Modified Grain method)
Subcooled liquid VP: 4.12E-023 mm Hg (25 deg C, Mod-Grain method)
: 5.49E-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): 11.43
log Kow used: 0.59 (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 : 2.71E-022 atm-m3/mole (2.75E-017 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: 6.442E-028 atm-m3/mole (6.527E-023 Pa-m3/mole)
VP: 8.03E-027 mm Hg (source: MPBPVP)
WS: 11.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.59 (KowWin est)
Log Kaw used: -19.955 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.545
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0972
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6291 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0373 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7967
Biowin6 (MITI Non-Linear Model): 0.0066
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9725
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): 5.49E-021 Pa (4.12E-023 mm Hg)
Log Koa (Koawin est ): 20.545
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.46E+014
Octanol/air (Koa) model: 8.61E+007
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 = 242.4236 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.529 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 : 6.417E+006 L/kg (MCI method)
Log Koc: 6.807 (MCI method)
Koc : 1.52 L/kg (Kow method)
Log Koc: 0.182 (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) = -2.5296 days (HL = 0.002954 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.015 (BCF = 0.967)
Log BAF Arnot-Gobas method (upper trophic) = -0.015 (BAF = 0.967)
log Kow used: 0.59 (estimated)
Volatilization from Water:
Henry LC: 2.71E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.703E+018 hours (2.376E+017 days)
Half-Life from Model Lake : 6.222E+019 hours (2.592E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 0.00446 1.06 1000
Water 0.755 4.32e+003 1000
Soil 40.1 8.64e+003 1000
Sediment 59.2 3.89e+004 0
Persistence Time: 1.08e+004 hr