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CAS Number: 25190-06-1
SMILES : OCCCCOCCCCOCCCCOCCCCOCCCCOCCCCO
CHEM : Poly(oxy-1,4-butanediyl), -hydro- -hydroxy-
MOL FOR: C24 H50 O7
MOL WT : 450.66
------------------------------ 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) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 528.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.4E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 8.53E-012 (Modified Grain method)
Subcooled liquid VP: 7.68E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.02E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.15
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 389.11 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.55E-015 atm-m3/mole (3.60E-010 Pa-m3/mole)
Group Method: 1.58E-022 atm-m3/mole (1.60E-017 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: 1.765E-014 atm-m3/mole (1.789E-009 Pa-m3/mole)
VP: 6.4E-014 mm Hg (source: MPBPVP)
WS: 2.15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -12.838 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.158
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.8863
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4799 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4077 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8870
Biowin6 (MITI Non-Linear Model): 0.7852
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4391
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): 1.02E-009 Pa (7.68E-012 mm Hg)
Log Koa (Koawin est ): 16.158
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.93E+003
Octanol/air (Koa) model: 3.53E+003
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 = 121.4346 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.057 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 : 43.79 L/kg (MCI method)
Log Koc: 1.641 (MCI method)
Koc : 30.59 L/kg (Kow method)
Log Koc: 1.486 (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 = 1.859 (BCF = 72.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2610 days (HL = 0.05483 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.327 (BCF = 21.24)
Log BAF Arnot-Gobas method (upper trophic) = 1.327 (BAF = 21.24)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 3.55E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.501E+011 hours (1.459E+010 days)
Half-Life from Model Lake : 3.819E+012 hours (1.591E+011 days)
Removal In Wastewater Treatment:
Total removal: 9.54 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.39 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 0.00534 2.11 1000
Water 22.9 900 1000
Soil 77.1 1.8e+003 1000
Sediment 0.0912 8.1e+003 0
Persistence Time: 1.39e+003 hr