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CAS Number: 333332-48-2
SMILES : CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)
O)O)O)OC4OC)C)C
CHEM :
MOL FOR: C37 H60 O9
MOL WT : 648.89
------------------------------ 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) = 5.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 727.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 318.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.75E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 2.34E-020 (Modified Grain method)
Subcooled liquid VP: 3.55E-019 mm Hg (25 deg C, Mod-Grain method)
: 4.73E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0006097
log Kow used: 5.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.387 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.81E-018 atm-m3/mole (2.84E-013 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: 2.451E-019 atm-m3/mole (2.483E-014 Pa-m3/mole)
VP: 1.75E-022 mm Hg (source: MPBPVP)
WS: 0.00061 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.97 (KowWin est)
Log Kaw used: -15.940 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.910
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.4195
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0977 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4698 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1569
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0374
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): 4.73E-017 Pa (3.55E-019 mm Hg)
Log Koa (Koawin est ): 21.910
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.34E+010
Octanol/air (Koa) model: 2E+009
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 = 224.5332 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 232.1332 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.572 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.553 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 : 4.464E+005 L/kg (MCI method)
Log Koc: 5.650 (MCI method)
Koc : 1102 L/kg (Kow method)
Log Koc: 3.042 (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 = 3.607 (BCF = 4042 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9782 days (HL = 9.51 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.464 (BCF = 2913)
Log BAF Arnot-Gobas method (upper trophic) = 4.089 (BAF = 1.226e+004)
log Kow used: 5.97 (estimated)
Volatilization from Water:
Henry LC: 2.81E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.308E+014 hours (2.211E+013 days)
Half-Life from Model Lake : 5.79E+015 hours (2.413E+014 days)
Removal In Wastewater Treatment:
Total removal: 92.02 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.25 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 0.00532 1.07 1000
Water 1.52 4.32e+003 1000
Soil 47.5 8.64e+003 1000
Sediment 51 3.89e+004 0
Persistence Time: 9.09e+003 hr