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CAS Number: 22333-73-9
SMILES : CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)C
(=O))O)O)O
CHEM :
MOL FOR: C29 H42 O11
MOL WT : 566.65
------------------------------ 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) = -2.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 762.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 335.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.78E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 7.7E-022 (Modified Grain method)
Subcooled liquid VP: 1.93E-020 mm Hg (25 deg C, Mod-Grain method)
: 2.57E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.535e+004
log Kow used: -2.32 (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:
Aldehydes (Mono)
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.18E-023 atm-m3/mole (9.30E-018 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: 1.700E-028 atm-m3/mole (1.723E-023 Pa-m3/mole)
VP: 5.78E-024 mm Hg (source: MPBPVP)
WS: 2.54E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.32 (KowWin est)
Log Kaw used: -20.426 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.106
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1411
Biowin2 (Non-Linear Model) : 0.0449
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8835 (months )
Biowin4 (Primary Survey Model) : 3.3404 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0084
Biowin6 (MITI Non-Linear Model): 0.0876
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1081
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): 2.57E-018 Pa (1.93E-020 mm Hg)
Log Koa (Koawin est ): 18.106
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E+012
Octanol/air (Koa) model: 3.13E+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 = 181.2162 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.708 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 : 1316 L/kg (MCI method)
Log Koc: 3.119 (MCI method)
Koc : 0.02202 L/kg (Kow method)
Log Koc: -1.657 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.2590 days (HL = 0.0005508 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.32 (estimated)
Volatilization from Water:
Henry LC: 9.18E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.518E+019 hours (6.326E+017 days)
Half-Life from Model Lake : 1.656E+020 hours (6.901E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.0191 1.03 1000
Water 12.5 1.44e+003 1000
Soil 86.4 2.88e+003 1000
Sediment 1.1 1.3e+004 0
Persistence Time: 1.9e+003 hr