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CAS Num: 067715-82-6
SMILES : CC(OCC(OC(OCC)C)COC(OCC)C)OCC
CHEM : 3,5,9,11-Tetraoxatridecane, 7-(1-ethoxyethoxy)-4,10-dimethyl-
MOL FOR: C15 H32 O6
MOL WT : 308.42
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 318.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000574 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0765 (Modified Grain method)
Subcooled liquid VP: 0.00138 mm Hg (25 deg C, Mod-Grain method)
: 0.184 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 719.4
log Kow used: 1.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26449 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.16E-012 atm-m3/mole (9.28E-007 Pa-m3/mole)
Group Method: 1.28E-011 atm-m3/mole (1.30E-006 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: 3.238E-007 atm-m3/mole (3.281E-002 Pa-m3/mole)
VP: 0.000574 mm Hg (source: MPBPVP)
WS: 719 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (KowWin est)
Log Kaw used: -9.427 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.817
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.4834
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4656 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3443 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1497
Biowin6 (MITI Non-Linear Model): 0.0057
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7183
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): 0.184 Pa (0.00138 mm Hg)
Log Koa (Koawin est ): 10.817
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.63E-005
Octanol/air (Koa) model: 0.0161
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000589
Mackay model : 0.0013
Octanol/air (Koa) model: 0.563
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.2425 E-12 cm3/molecule-sec
Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.777 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000946 (Junge-Pankow, Mackay avg)
0.563 (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 : 14.14 L/kg (Kow method)
Log Koc: 1.150 (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 = 0.581 (BCF = 3.81 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1221 days (HL = 0.07549 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.437 (BCF = 2.732)
Log BAF Arnot-Gobas method (upper trophic) = 0.437 (BAF = 2.732)
log Kow used: 1.39 (estimated)
Volatilization from Water:
Henry LC: 9.16E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.123E+008 hours (4.677E+006 days)
Half-Life from Model Lake : 1.225E+009 hours (5.102E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.000109 3.55 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