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)-
CAS NUM: 001113-21-9
MOL FOR: C20 H34 O1
MOL WT : 290.49
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
Subcooled liquid VP: 3.19E-006 mm Hg (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 v0.99h):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.75E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.540E-005 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.978E+004
Log Koc: 4.296
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.475 (BCF = 2983)
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: 6.911 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 0.00267 0.171 1000
Water 1.93 900 1000
Soil 28.2 1.8e+003 1000
Sediment 69.9 8.1e+003 0
Persistence Time: 3.07e+003 hr