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CAS Number: 67880-32-4
SMILES : CC(=CC(=O)CC(=CCCC(=CCCC(=CCO)C)C)C)C
CHEM : (6E,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetra
en-4-one
MOL FOR: C20 H32 O2
MOL WT : 304.48
------------------------------ 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) = 6.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.99E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.32E-006 (Modified Grain method)
Subcooled liquid VP: 1.6E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.13E-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): 0.1552
log Kow used: 6.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.50011 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-007 atm-m3/mole (1.41E-002 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: 1.030E-007 atm-m3/mole (1.044E-002 Pa-m3/mole)
VP: 3.99E-008 mm Hg (source: MPBPVP)
WS: 0.155 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.30 (KowWin est)
Log Kaw used: -5.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.545
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7682
Biowin2 (Non-Linear Model) : 0.3430
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6638 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5157 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4085
Biowin6 (MITI Non-Linear Model): 0.1627
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0409
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): 2.13E-005 Pa (1.6E-007 mm Hg)
Log Koa (Koawin est ): 11.545
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.141
Octanol/air (Koa) model: 0.0861
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.836
Mackay model : 0.918
Octanol/air (Koa) model: 0.873
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 348.2948 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.111 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 136.393753 E-17 cm3/molecule-sec
Half-Life = 0.008 Days (at 7E11 mol/cm3)
Half-Life = 12.099 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.877 (Junge-Pankow, Mackay avg)
0.873 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3515 L/kg (MCI method)
Log Koc: 3.546 (MCI method)
Koc : 1.563E+004 L/kg (Kow method)
Log Koc: 4.194 (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 = 3.825 (BCF = 6687 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1435 days (HL = 13.92 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.539 (BCF = 3457)
Log BAF Arnot-Gobas method (upper trophic) = 4.665 (BAF = 4.627e+004)
log Kow used: 6.30 (estimated)
Volatilization from Water:
Henry LC: 1.39E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7352 hours (306.3 days)
Half-Life from Model Lake : 8.035E+004 hours (3348 days)
Removal In Wastewater Treatment:
Total removal: 93.09 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.31 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 0.00697 0.158 1000
Water 17.3 900 1000
Soil 79.5 1.8e+003 1000
Sediment 3.18 8.1e+003 0
Persistence Time: 1.09e+003 hr