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CAS Number: 143-29-3
SMILES : O(CCOCCOCCCC)COCCOCCOCCCC
CHEM : 5,8,11,13,16,19-Hexaoxatricosane
MOL FOR: C17 H36 O6
MOL WT : 336.47
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 371.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 122.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.36E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00125 (Modified Grain method)
Subcooled liquid VP: 8.73E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0116 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 289
log Kow used: 1.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9557.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.61E-011 atm-m3/mole (1.64E-006 Pa-m3/mole)
Group Method: 3.08E-014 atm-m3/mole (3.12E-009 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: 1.434E-008 atm-m3/mole (1.453E-003 Pa-m3/mole)
VP: 9.36E-006 mm Hg (source: MPBPVP)
WS: 289 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.65 (KowWin est)
Log Kaw used: -9.182 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.832
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.2799
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0003 (weeks )
Biowin4 (Primary Survey Model) : 3.8420 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4620
Biowin6 (MITI Non-Linear Model): 0.2059
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1122
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): 0.0116 Pa (8.73E-005 mm Hg)
Log Koa (Koawin est ): 10.832
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000258
Octanol/air (Koa) model: 0.0167
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00922
Mackay model : 0.0202
Octanol/air (Koa) model: 0.572
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.1704 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.525 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0147 (Junge-Pankow, Mackay avg)
0.572 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.91 L/kg (MCI method)
Log Koc: 1.320 (MCI method)
Koc : 19.69 L/kg (Kow method)
Log Koc: 1.294 (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 = 0.758 (BCF = 5.733 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0167 days (HL = 0.09622 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.643 (BCF = 4.396)
Log BAF Arnot-Gobas method (upper trophic) = 0.643 (BAF = 4.396)
log Kow used: 1.65 (estimated)
Volatilization from Water:
Henry LC: 1.61E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.671E+007 hours (2.779E+006 days)
Half-Life from Model Lake : 7.277E+008 hours (3.032E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 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 0.000328 3.05 1000
Water 26.4 360 1000
Soil 73.5 720 1000
Sediment 0.0714 3.24e+003 0
Persistence Time: 675 hr