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CAS Number: 53694-15-8
SMILES : O(CCOCCO)CCOC(COCCOCCOCCO)C(C(C(COCCOCCOCCO)OCCOCCOCCO)OCCOCCOCCO)OCC
OCCOCCO
CHEM : Poly(oxy-1,2-ethanediyl), -hydro- -hydroxy-, ether with D-glucitol (6
:1)
MOL FOR: C42 H86 O24
MOL WT : 975.14
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -10.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1039.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.5E-034 (Modified Grain method)
VP (Pa, 25 deg C) : 4.67E-032 (Modified Grain method)
Subcooled liquid VP: 1.8E-030 mm Hg (25 deg C, Mod-Grain method)
: 2.39E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -10.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-045 atm-m3/mole (1.42E-040 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: 1.283E-036 atm-m3/mole (1.300E-031 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -10.33 (KowWin est)
Log Kaw used: -43.241 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.911
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -5.0168
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8480 (months )
Biowin4 (Primary Survey Model) : 3.0422 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4795
Biowin6 (MITI Non-Linear Model): 0.0037
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6736
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): 2.4E-028 Pa (1.8E-030 mm Hg)
Log Koa (Koawin est ): 32.911
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.25E+022
Octanol/air (Koa) model: 2E+020
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 = 320.8296 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.004 Min
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 : 8.039E+008 L/kg (MCI method)
Log Koc: 8.905 (MCI method)
Koc : 5.678E-007 L/kg (Kow method)
Log Koc: -6.246 (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) = -7.4734 days (HL = 3.362e-008 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -10.33 (estimated)
Volatilization from Water:
Henry LC: 1.4E-045 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.306E+042 hours (5.441E+040 days)
Half-Life from Model Lake : 1.425E+043 hours (5.936E+041 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 4.76e-015 0.8 1000
Water 1.07 1.44e+003 1000
Soil 41.6 2.88e+003 1000
Sediment 57.3 1.3e+004 0
Persistence Time: 6.33e+003 hr