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CAS Num: 068141-17-3
SMILES : O(C(OC)C(CCCCCCCCC)C)C
CHEM : Undecane, 1,1-dimethoxy-2-methyl-
MOL FOR: C14 H30 O2
MOL WT : 230.39
------------------------------ 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) = 5.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 258.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0287 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.82 (Mean VP of Antoine & Grain methods)
MP (exp database): <25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.445
log Kow used: 5.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9845 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-003 atm-m3/mole (1.16E+002 Pa-m3/mole)
Group Method: 2.08E-003 atm-m3/mole (2.11E+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: 6.021E-003 atm-m3/mole (6.101E+002 Pa-m3/mole)
VP: 0.0287 mm Hg (source: MPBPVP)
WS: 1.45 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.06 (KowWin est)
Log Kaw used: -1.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.392
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0516
Biowin2 (Non-Linear Model) : 0.0051
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9710 (weeks )
Biowin4 (Primary Survey Model) : 3.7649 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3253
Biowin6 (MITI Non-Linear Model): 0.2639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4382
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): 3.81 Pa (0.0286 mm Hg)
Log Koa (Koawin est ): 6.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.87E-007
Octanol/air (Koa) model: 6.05E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.84E-005
Mackay model : 6.29E-005
Octanol/air (Koa) model: 4.84E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.7024 E-12 cm3/molecule-sec
Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.196 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.57E-005 (Junge-Pankow, Mackay avg)
4.84E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 794.7 L/kg (MCI method)
Log Koc: 2.900 (MCI method)
Koc : 3489 L/kg (Kow method)
Log Koc: 3.543 (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 = 1.631 (BCF = 42.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2064 days (HL = 1.609 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.795 (BCF = 624.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.802 (BAF = 633.8)
log Kow used: 5.06 (estimated)
Volatilization from Water:
Henry LC: 0.00114 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.328 hours
Half-Life from Model Lake : 152.7 hours (6.361 days)
Removal In Wastewater Treatment:
Total removal: 82.02 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 75.11 percent
Total to Air: 6.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2 10.4 1000
Water 19.3 360 1000
Soil 78.1 720 1000
Sediment 0.558 3.24e+003 0
Persistence Time: 351 hr