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CAS Num: 001113-21-9
SMILES : OC(C=C)(CCC=C(CCC=C(CCC=C(C)C)C)C)C
CHEM : 1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-, (E,E)-
MOL FOR: C20 H34 O1
MOL WT : 290.49
------------------------------ 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) = 7.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 357.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.56E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000207 (Modified Grain method)
Subcooled liquid VP: 3.19E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000425 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.006982
log Kow used: 7.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.07528 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 : 7.75E-004 atm-m3/mole (7.85E+001 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: 8.540E-005 atm-m3/mole (8.653E+000 Pa-m3/mole)
VP: 1.56E-006 mm Hg (source: MPBPVP)
WS: 0.00698 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.97 (KowWin est)
Log Kaw used: -1.499 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.469
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4253
Biowin2 (Non-Linear Model) : 0.0552
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3451 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2752 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2512
Biowin6 (MITI Non-Linear Model): 0.0681
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1812
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): 0.000425 Pa (3.19E-006 mm Hg)
Log Koa (Koawin est ): 9.469
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00705
Octanol/air (Koa) model: 0.000723
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.203
Mackay model : 0.361
Octanol/air (Koa) model: 0.0547
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 298.3104 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.816 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.175003 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.775 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.282 (Junge-Pankow, Mackay avg)
0.0547 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.357E+004 L/kg (MCI method)
Log Koc: 4.372 (MCI method)
Koc : 8.358E+004 L/kg (Kow method)
Log Koc: 4.922 (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 = 3.646 (BCF = 4430 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8343 days (HL = 68.28 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.997 (BCF = 993.7)
Log BAF Arnot-Gobas method (upper trophic) = 6.090 (BAF = 1.229e+006)
log Kow used: 7.97 (estimated)
Volatilization from Water:
Henry LC: 0.000775 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.027 hours
Half-Life from Model Lake : 175.9 hours (7.33 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00913 0.171 1000
Water 14.9 900 1000
Soil 81.4 1.8e+003 1000
Sediment 3.67 8.1e+003 0
Persistence Time: 1.05e+003 hr