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CAS Number: 100231-68-3
SMILES : O1C(OCCCCCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C1CO
CHEM :
MOL FOR: C26 H52 O6
MOL WT : 460.70
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 585.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 252.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.31E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.24E-014 (Modified Grain method)
Subcooled liquid VP: 2.78E-014 mm Hg (25 deg C, Mod-Grain method)
: 3.71E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001885
log Kow used: 6.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6119 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.39E-012 atm-m3/mole (3.44E-007 Pa-m3/mole)
Group Method: 1.51E-021 atm-m3/mole (1.53E-016 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.994E-014 atm-m3/mole (3.034E-009 Pa-m3/mole)
VP: 9.31E-017 mm Hg (source: MPBPVP)
WS: 0.00189 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.83 (KowWin est)
Log Kaw used: -9.858 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.688
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5768
Biowin2 (Non-Linear Model) : 0.0167
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1020 (weeks )
Biowin4 (Primary Survey Model) : 3.9504 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0400
Biowin6 (MITI Non-Linear Model): 0.7291
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1724
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): 3.71E-012 Pa (2.78E-014 mm Hg)
Log Koa (Koawin est ): 16.688
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.09E+005
Octanol/air (Koa) model: 1.2E+004
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 = 96.9893 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.323 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 : 2.289E+004 L/kg (MCI method)
Log Koc: 4.360 (MCI method)
Koc : 4999 L/kg (Kow method)
Log Koc: 3.699 (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 = 2.797 (BCF = 626.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0869 days (HL = 0.8186 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.155 (BCF = 142.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.236 (BAF = 172.4)
log Kow used: 6.83 (estimated)
Volatilization from Water:
Henry LC: 3.39E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.707E+008 hours (1.545E+007 days)
Half-Life from Model Lake : 4.044E+009 hours (1.685E+008 days)
Removal In Wastewater Treatment:
Total removal: 93.75 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.98 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 0.203 2.65 1000
Water 20.4 360 1000
Soil 69.3 720 1000
Sediment 10.1 3.24e+003 0
Persistence Time: 544 hr