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CAS Number: 93843-13-1
SMILES : CC(C)CCCCCCCCCCOCC=C(C)CCC=C(C)COCCCCCCCCCCC(C)C
CHEM : 1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyl
dodecane
MOL FOR: C36 H70 O2
MOL WT : 534.96
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 15.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 531.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.3E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.07E-008 (Modified Grain method)
Subcooled liquid VP: 1.51E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.02E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.066e-011
log Kow used: 15.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3496e-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 : 1.25E-001 atm-m3/mole (1.27E+004 Pa-m3/mole)
Group Method: 3.54E-002 atm-m3/mole (3.58E+003 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: 2.669E+000 atm-m3/mole (2.704E+005 Pa-m3/mole)
VP: 2.3E-010 mm Hg (source: MPBPVP)
WS: 6.07E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.04 (KowWin est)
Log Kaw used: 0.708 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.332
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2019
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9996 (months )
Biowin4 (Primary Survey Model) : 3.0564 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2231
Biowin6 (MITI Non-Linear Model): 0.0547
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0108
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): 2.01E-006 Pa (1.51E-008 mm Hg)
Log Koa (Koawin est ): 14.332
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49
Octanol/air (Koa) model: 52.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.982
Mackay model : 0.992
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 237.8721 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.540 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.987 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.855E+008 L/kg (MCI method)
Log Koc: 8.456 (MCI method)
Koc : 1.156E+009 L/kg (Kow method)
Log Koc: 9.063 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.5344 days (HL = 3423 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)
Log BAF Arnot-Gobas method (upper trophic) = 0.631 (BAF = 4.28)
log Kow used: 15.04 (estimated)
Volatilization from Water:
Henry LC: 0.0354 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.398 hours
Half-Life from Model Lake : 220.1 hours (9.171 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 0.00721 0.247 1000
Water 13.9 1.44e+003 1000
Soil 86.1 2.88e+003 1000
Sediment 0.0058 1.3e+004 0
Persistence Time: 1.62e+003 hr