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CAS Number: 90851-28-8
SMILES : CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC2C(=C)CCC3C2(CCC(C3(C)COC4C(C(C(C(O4)
CO)O)O)O)O)C
CHEM :
MOL FOR: C32 H54 O13
MOL WT : 646.78
------------------------------ 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) = 0.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 858.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 1.88E-025 (Modified Grain method)
Subcooled liquid VP: 7.23E-024 mm Hg (25 deg C, Mod-Grain method)
: 9.64E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 74.76
log Kow used: 0.03 (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:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.39E-024 atm-m3/mole (7.49E-019 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: 1.605E-029 atm-m3/mole (1.626E-024 Pa-m3/mole)
VP: 1.41E-027 mm Hg (source: MPBPVP)
WS: 74.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.03 (KowWin est)
Log Kaw used: -21.520 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.550
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1109
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7507 (weeks )
Biowin4 (Primary Survey Model) : 3.7338 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9363
Biowin6 (MITI Non-Linear Model): 0.0085
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0630
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.64E-022 Pa (7.23E-024 mm Hg)
Log Koa (Koawin est ): 21.550
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.11E+015
Octanol/air (Koa) model: 8.71E+008
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 = 300.4549 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.632 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
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 : 3.332E+005 L/kg (MCI method)
Log Koc: 5.523 (MCI method)
Koc : 0.5707 L/kg (Kow method)
Log Koc: -0.244 (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) = -2.0106 days (HL = 0.009758 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.034 (BCF = 0.9248)
Log BAF Arnot-Gobas method (upper trophic) = -0.034 (BAF = 0.9248)
log Kow used: 0.03 (estimated)
Volatilization from Water:
Henry LC: 7.39E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.015E+020 hours (8.395E+018 days)
Half-Life from Model Lake : 2.198E+021 hours (9.159E+019 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 0.0185 0.36 1000
Water 8.16 360 1000
Soil 38.3 720 1000
Sediment 53.6 3.24e+003 0
Persistence Time: 918 hr