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CAS Number: 3055-99-0
SMILES : OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC
CHEM :
MOL FOR: C30 H62 O10
MOL WT : 582.82
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 602.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 260.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.29E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 4.38E-014 (Modified Grain method)
Subcooled liquid VP: 1.23E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.65E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.315
log Kow used: 2.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1557.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.21E-021 atm-m3/mole (3.26E-016 Pa-m3/mole)
Group Method: 1.44E-028 atm-m3/mole (1.46E-023 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: 3.449E-017 atm-m3/mole (3.495E-012 Pa-m3/mole)
VP: 3.29E-016 mm Hg (source: MPBPVP)
WS: 7.32 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (KowWin est)
Log Kaw used: -18.882 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.182
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -2.3890
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2915 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3177 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5861
Biowin6 (MITI Non-Linear Model): 0.1437
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9900
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): 1.64E-011 Pa (1.23E-013 mm Hg)
Log Koa (Koawin est ): 21.182
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E+005
Octanol/air (Koa) model: 3.73E+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 = 146.9427 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.873 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 : 3647 L/kg (MCI method)
Log Koc: 3.562 (MCI method)
Koc : 14.18 L/kg (Kow method)
Log Koc: 1.152 (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 v3.00):
Log BCF from regression-based method = 1.185 (BCF = 15.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4521 days (HL = 0.03531 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.888 (BCF = 7.734)
Log BAF Arnot-Gobas method (upper trophic) = 0.888 (BAF = 7.734)
log Kow used: 2.30 (estimated)
Volatilization from Water:
Henry LC: 1.44E-028 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.816E+024 hours (4.09E+023 days)
Half-Life from Model Lake : 1.071E+026 hours (4.462E+024 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.54 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 1.34e-014 1.75 1000
Water 11 900 1000
Soil 86.7 1.8e+003 1000
Sediment 2.31 8.1e+003 0
Persistence Time: 1.88e+003 hr