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CAS Number: 7541-49-3
SMILES : CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C
CHEM : 3,7,11,15-tetramethylhexadec-2-en-1-ol
MOL FOR: C20 H40 O1
MOL WT : 296.54
------------------------------ 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) = 8.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 357.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.22E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00043 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 203.5 @ 10 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.00327
log Kow used: 8.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.010746 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.65E-004 atm-m3/mole (9.78E+001 Pa-m3/mole)
Group Method: 2.68E-003 atm-m3/mole (2.72E+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: 3.842E-004 atm-m3/mole (3.893E+001 Pa-m3/mole)
VP: 3.22E-006 mm Hg (source: MPBPVP)
WS: 0.00327 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.32 (KowWin est)
Log Kaw used: -1.404 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.724
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7651
Biowin2 (Non-Linear Model) : 0.4789
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7038 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5494 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3415
Biowin6 (MITI Non-Linear Model): 0.2871
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2598
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): 0.000429 Pa (3.22E-006 mm Hg)
Log Koa (Koawin est ): 9.724
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00699
Octanol/air (Koa) model: 0.0013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.202
Mackay model : 0.359
Octanol/air (Koa) model: 0.0942
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.8236 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.148 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.28 (Junge-Pankow, Mackay avg)
0.0942 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.949E+004 L/kg (MCI method)
Log Koc: 4.470 (MCI method)
Koc : 1.305E+005 L/kg (Kow method)
Log Koc: 5.116 (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 = 2.881 (BCF = 760.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1904 days (HL = 15.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.137 (BCF = 137)
Log BAF Arnot-Gobas method (upper trophic) = 4.545 (BAF = 3.505e+004)
log Kow used: 8.32 (estimated)
Volatilization from Water:
Henry LC: 0.000965 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.802 hours
Half-Life from Model Lake : 175 hours (7.29 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.025 0.5 1000
Water 16.2 900 1000
Soil 81.3 1.8e+003 1000
Sediment 2.47 8.1e+003 0
Persistence Time: 1.05e+003 hr