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CAS Number: 333332-50-6
SMILES : CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO
)O)O)O)OC4OC)C)C
CHEM :
MOL FOR: C38 H62 O9
MOL WT : 662.91
------------------------------ 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) = 6.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 716.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 313.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.78E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 6.37E-020 (Modified Grain method)
Subcooled liquid VP: 8.37E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.12E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001245
log Kow used: 6.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.6851 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.99E-019 atm-m3/mole (9.11E-014 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: 3.349E-018 atm-m3/mole (3.393E-013 Pa-m3/mole)
VP: 4.78E-022 mm Hg (source: MPBPVP)
WS: 0.000124 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.67 (KowWin est)
Log Kaw used: -16.435 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.105
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.7735
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0580 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4398 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1170
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.3742
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): 1.12E-016 Pa (8.37E-019 mm Hg)
Log Koa (Koawin est ): 23.105
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.69E+010
Octanol/air (Koa) model: 3.13E+010
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 = 225.1412 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 232.7412 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.551 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.706250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 16.120 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 1.176E+005 L/kg (MCI method)
Log Koc: 5.070 (MCI method)
Koc : 2181 L/kg (Kow method)
Log Koc: 3.339 (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 = 4.068 (BCF = 1.169e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4022 days (HL = 25.25 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.609 (BCF = 4064)
Log BAF Arnot-Gobas method (upper trophic) = 5.420 (BAF = 2.633e+005)
log Kow used: 6.67 (estimated)
Volatilization from Water:
Henry LC: 8.99E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.677E+015 hours (6.987E+013 days)
Half-Life from Model Lake : 1.829E+016 hours (7.622E+014 days)
Removal In Wastewater Treatment:
Total removal: 93.63 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.85 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 0.00706 1.06 1000
Water 3.14 4.32e+003 1000
Soil 63.2 8.64e+003 1000
Sediment 33.7 3.89e+004 0
Persistence Time: 6.83e+003 hr