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CAS Number: 37353-75-6
SMILES : CC(c1ccc(cc1)OC(COCC(OC(COCC(O)C)C)C)C)(C)c2ccc(cc2)OCC(OC(COCC(OC(CO
)C)C)C)C
CHEM : Poly[oxy(methyl-1,2-ethanediyl)], .alpha.,.alpha.'-[(1-methylethylide
ne)di-4,1-phenylene]bis[.omega.-hydroxy-
MOL FOR: C39 H64 O10
MOL WT : 692.94
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) = 4.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 695.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 304.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.77E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.36E-018 (Modified Grain method)
Subcooled liquid VP: 2.34E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.12E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002464
log Kow used: 4.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4955 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.48E-022 atm-m3/mole (9.60E-017 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: 6.550E-018 atm-m3/mole (6.636E-013 Pa-m3/mole)
VP: 1.77E-020 mm Hg (source: MPBPVP)
WS: 0.00246 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.92 (KowWin est)
Log Kaw used: -19.412 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.332
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.2692
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6074 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0493 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5004
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0981
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): 3.12E-015 Pa (2.34E-017 mm Hg)
Log Koa (Koawin est ): 24.332
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.62E+008
Octanol/air (Koa) model: 5.27E+011
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 = 216.8660 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.592 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 : 2907 L/kg (MCI method)
Log Koc: 3.464 (MCI method)
Koc : 246.5 L/kg (Kow method)
Log Koc: 2.392 (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 = 2.657 (BCF = 453.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0188 days (HL = 0.9575 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.581 (BCF = 380.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.582 (BAF = 382.3)
log Kow used: 4.92 (estimated)
Volatilization from Water:
Henry LC: 9.48E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.626E+018 hours (6.774E+016 days)
Half-Life from Model Lake : 1.774E+019 hours (7.39E+017 days)
Removal In Wastewater Treatment:
Total removal: 75.01 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 74.35 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 0.000141 1.18 1000
Water 4.25 4.32e+003 1000
Soil 94.5 8.64e+003 1000
Sediment 1.22 3.89e+004 0
Persistence Time: 7.91e+003 hr