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CAS Num: 053405-97-3
SMILES : O(C(OCC)CCCCCCCCCC)CC
CHEM : Undecane, 1,1-diethoxy-
MOL FOR: C15 H32 O2
MOL WT : 244.42
------------------------------ 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) = 5.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 284.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00778 (Modified Grain method)
VP (Pa, 25 deg C) : 1.04 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3992
log Kow used: 5.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1001 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-003 atm-m3/mole (1.54E+002 Pa-m3/mole)
Group Method: 2.23E-003 atm-m3/mole (2.26E+002 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: 6.268E-003 atm-m3/mole (6.351E+002 Pa-m3/mole)
VP: 0.00778 mm Hg (source: MPBPVP)
WS: 0.399 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.62 (KowWin est)
Log Kaw used: -1.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.827
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0449
Biowin2 (Non-Linear Model) : 0.0042
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9400 (weeks )
Biowin4 (Primary Survey Model) : 3.7447 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4821
Biowin6 (MITI Non-Linear Model): 0.4845
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1148
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): 1.04 Pa (0.00778 mm Hg)
Log Koa (Koawin est ): 6.827
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.89E-006
Octanol/air (Koa) model: 1.65E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000104
Mackay model : 0.000231
Octanol/air (Koa) model: 0.000132
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.7008 E-12 cm3/molecule-sec
Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.809 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000168 (Junge-Pankow, Mackay avg)
0.000132 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1612 L/kg (MCI method)
Log Koc: 3.207 (MCI method)
Koc : 7120 L/kg (Kow method)
Log Koc: 3.852 (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 = 2.004 (BCF = 100.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3627 days (HL = 2.305 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.935 (BCF = 860.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.981 (BAF = 957.5)
log Kow used: 5.62 (estimated)
Volatilization from Water:
Henry LC: 0.00152 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.198 hours
Half-Life from Model Lake : 155.1 hours (6.461 days)
Removal In Wastewater Treatment:
Total removal: 90.25 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 86.87 percent
Total to Air: 2.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.39 7.62 1000
Water 18 360 1000
Soil 79.7 720 1000
Sediment 0.948 3.24e+003 0
Persistence Time: 371 hr