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CAS Number: 71808-62-3
SMILES : O(C(OCCOC)CC(C)C)CCOC
CHEM : 2,5,7,10-Tetraoxaundecane, 6-(2-methylpropyl)-
MOL FOR: C11 H24 O4
MOL WT : 220.31
------------------------------ 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) = 1.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 242.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0652 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.69 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4152
log Kow used: 1.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 82764 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.79E-008 atm-m3/mole (3.84E-003 Pa-m3/mole)
Group Method: 8.48E-010 atm-m3/mole (8.59E-005 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: 4.552E-006 atm-m3/mole (4.612E-001 Pa-m3/mole)
VP: 0.0652 mm Hg (source: MPBPVP)
WS: 4.15E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.07 (KowWin est)
Log Kaw used: -5.810 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.880
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7468
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6776 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4909 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2100
Biowin6 (MITI Non-Linear Model): 0.0964
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7130
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): 8.37 Pa (0.0628 mm Hg)
Log Koa (Koawin est ): 6.880
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.58E-007
Octanol/air (Koa) model: 1.86E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.29E-005
Mackay model : 2.87E-005
Octanol/air (Koa) model: 0.000149
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.5577 E-12 cm3/molecule-sec
Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.016 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.08E-005 (Junge-Pankow, Mackay avg)
0.000149 (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 : 14.27 L/kg (Kow method)
Log Koc: 1.155 (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 = 0.375 (BCF = 2.374 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0996 days (HL = 0.0795 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.263 (BCF = 1.831)
Log BAF Arnot-Gobas method (upper trophic) = 0.263 (BAF = 1.831)
log Kow used: 1.07 (estimated)
Volatilization from Water:
Henry LC: 3.79E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.293E+004 hours (955.5 days)
Half-Life from Model Lake : 2.503E+005 hours (1.043E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.222 6.03 1000
Water 39.3 900 1000
Soil 60.3 1.8e+003 1000
Sediment 0.0939 8.1e+003 0
Persistence Time: 829 hr