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CAS Number: 67923-79-9
SMILES : CCCCCCC(C)(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C
CHEM : 11-methyl-1-[2-(11-methyldodecoxy)octan-2-yloxy]dodecane
MOL FOR: C34 H70 O2
MOL WT : 510.94
------------------------------ 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) = 15.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 495.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.1E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.79E-007 (Modified Grain method)
Subcooled liquid VP: 1.1E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.47E-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): 3.702e-011
log Kow used: 15.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1094e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.30E-001 atm-m3/mole (3.34E+004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.814E+001 atm-m3/mole (3.864E+006 Pa-m3/mole)
VP: 2.1E-009 mm Hg (source: MPBPVP)
WS: 3.7E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.48 (KowWin est)
Log Kaw used: 1.130 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.350
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2659
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1389 (months )
Biowin4 (Primary Survey Model) : 3.2067 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3992
Biowin6 (MITI Non-Linear Model): 0.2002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4898
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): 1.47E-005 Pa (1.1E-007 mm Hg)
Log Koa (Koawin est ): 14.350
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.205
Octanol/air (Koa) model: 55
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.881
Mackay model : 0.942
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.1597 E-12 cm3/molecule-sec
Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.134 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.912 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.393E+007 L/kg (MCI method)
Log Koc: 7.924 (MCI method)
Koc : 2.025E+009 L/kg (Kow method)
Log Koc: 9.306 (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) = 3.2911 days (HL = 1955 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = 0.306 (BAF = 2.024)
log Kow used: 15.48 (estimated)
Volatilization from Water:
Henry LC: 0.33 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.311 hours
Half-Life from Model Lake : 214.7 hours (8.948 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 0.094 4.27 1000
Water 12.8 1.44e+003 1000
Soil 87.1 2.88e+003 1000
Sediment 0.000571 1.3e+004 0
Persistence Time: 1.78e+003 hr