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CAS Number: 17455-13-9
SMILES : O(CCOCCOCCOCCOCCOC1)C1
CHEM : 1,4,7,10,13,16-Hexaoxacyclooctadecane
MOL FOR: C12 H24 O6
MOL WT : 264.32
------------------------------ 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) = -1.42
Log Kow (Exper. database match) = -0.68
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.67E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0089 (Modified Grain method)
Subcooled liquid VP: 0.000257 mm Hg (25 deg C, Mod-Grain method)
: 0.0343 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.492e+004
log Kow used: -0.68 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.45E-013 atm-m3/mole (3.49E-008 Pa-m3/mole)
Group Method: 2.34E-018 atm-m3/mole (2.37E-013 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: 3.096E-010 atm-m3/mole (3.137E-005 Pa-m3/mole)
VP: 6.67E-005 mm Hg (source: MPBPVP)
WS: 7.49E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.68 (exp database)
Log Kaw used: -10.851 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.171
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.4625
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5630 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4079 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1713
Biowin6 (MITI Non-Linear Model): 0.0517
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1476
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): 0.0343 Pa (0.000257 mm Hg)
Log Koa (Koawin est ): 10.171
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E-005
Octanol/air (Koa) model: 0.00364
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00315
Mackay model : 0.00696
Octanol/air (Koa) model: 0.225
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.0936 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.526 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00505 (Junge-Pankow, Mackay avg)
0.225 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 1.012 L/kg (Kow method)
Log Koc: 0.005 (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) = -1.3153 days (HL = 0.04838 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9077)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9077)
log Kow used: -0.68 (expkow database)
Volatilization from Water:
Henry LC: 2.34E-018 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.068E+014 hours (1.695E+013 days)
Half-Life from Model Lake : 4.438E+015 hours (1.849E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.78e-011 3.05 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr