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CAS Number: 67785-74-4
SMILES : O(C(OCC=C(CCC=C(C)C)C)CCCCCCCCC=C)CC=C(CCC=C(C)C)C
CHEM : 1-Undecene, 11,11-bis[(3,7-dimethyl-2,6-octadienyl)oxy]-
MOL FOR: C31 H54 O2
MOL WT : 458.77
------------------------------ 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) = 12.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 479.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.31E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.09E-006 (Modified Grain method)
Subcooled liquid VP: 2.59E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.45E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.831e-008
log Kow used: 12.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.5438e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-001 atm-m3/mole (1.24E+004 Pa-m3/mole)
Group Method: 3.70E-003 atm-m3/mole (3.75E+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: 7.616E-001 atm-m3/mole (7.717E+004 Pa-m3/mole)
VP: 2.31E-008 mm Hg (source: MPBPVP)
WS: 1.83E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.71 (KowWin est)
Log Kaw used: 0.698 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.012
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1656
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1680 (months )
Biowin4 (Primary Survey Model) : 3.1664 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0372
Biowin6 (MITI Non-Linear Model): 0.0090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4725
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): 3.45E-005 Pa (2.59E-007 mm Hg)
Log Koa (Koawin est ): 12.012
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0869
Octanol/air (Koa) model: 0.252
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.758
Mackay model : 0.874
Octanol/air (Koa) model: 0.953
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 410.4797 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.761 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 173.199997 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 9.528 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.816 (Junge-Pankow, Mackay avg)
0.953 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.309E+007 L/kg (MCI method)
Log Koc: 7.117 (MCI method)
Koc : 5.945E+007 L/kg (Kow method)
Log Koc: 7.774 (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 = 1.326 (BCF = 21.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.4565 days (HL = 2861 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.016 (BCF = 1.037)
Log BAF Arnot-Gobas method (upper trophic) = 2.851 (BAF = 709.5)
log Kow used: 12.71 (estimated)
Volatilization from Water:
Henry LC: 0.122 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.196 hours
Half-Life from Model Lake : 203.6 hours (8.481 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00379 0.127 1000
Water 14 1.44e+003 1000
Soil 85.9 2.88e+003 1000
Sediment 0.0574 1.3e+004 0
Persistence Time: 1.61e+003 hr