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CAS Number: 5274-68-0
SMILES : O(CCOCCOCCOCCO)CCCCCCCCCCCC
CHEM : 3,6,9,12-Tetraoxatetracosan-1-ol
MOL FOR: C20 H42 O5
MOL WT : 362.56
------------------------------ 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) = 3.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.02E-007 (Modified Grain method)
Subcooled liquid VP: 3.14E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.19E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.3
log Kow used: 3.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 96.29 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.55E-012 atm-m3/mole (3.59E-007 Pa-m3/mole)
Group Method: 3.22E-015 atm-m3/mole (3.27E-010 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: 5.895E-011 atm-m3/mole (5.973E-006 Pa-m3/mole)
VP: 1.52E-009 mm Hg (source: MPBPVP)
WS: 12.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.67 (KowWin est)
Log Kaw used: -9.838 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.508
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5473
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8216 (weeks )
Biowin4 (Primary Survey Model) : 3.6842 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7399
Biowin6 (MITI Non-Linear Model): 0.6931
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0364
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): 4.19E-006 Pa (3.14E-008 mm Hg)
Log Koa (Koawin est ): 13.508
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.717
Octanol/air (Koa) model: 7.91
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.963
Mackay model : 0.983
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.8646 E-12 cm3/molecule-sec
Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.670 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.973 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 184.9 L/kg (MCI method)
Log Koc: 2.267 (MCI method)
Koc : 151.8 L/kg (Kow method)
Log Koc: 2.181 (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 = 2.090 (BCF = 123 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7074 days (HL = 0.1961 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.853 (BCF = 71.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.853 (BAF = 71.33)
log Kow used: 3.67 (estimated)
Volatilization from Water:
Henry LC: 3.22E-015 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.462E+011 hours (1.443E+010 days)
Half-Life from Model Lake : 3.777E+012 hours (1.574E+011 days)
Removal In Wastewater Treatment:
Total removal: 17.51 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.29 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 1.87e-006 3.34 1000
Water 17.9 360 1000
Soil 81.9 720 1000
Sediment 0.161 3.24e+003 0
Persistence Time: 762 hr