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CAS Number: 83807-40-3
SMILES : CC(=CCCC(=CCCC(=CCCC(=CC(=O)O)C)C)C)C
CHEM : (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
MOL FOR: C20 H32 O2
MOL WT : 304.48
------------------------------ 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) = 8.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 406.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 125.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.67E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.57E-005 (Modified Grain method)
Subcooled liquid VP: 5.65E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000754 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.002383
log Kow used: 8.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.028322 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.57E-005 atm-m3/mole (5.64E+000 Pa-m3/mole)
Group Method: 6.29E-007 atm-m3/mole (6.37E-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: 9.532E-005 atm-m3/mole (9.659E+000 Pa-m3/mole)
VP: 5.67E-007 mm Hg (source: MPBPVP)
WS: 0.00238 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.29 (KowWin est)
Log Kaw used: -2.643 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.933
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6753
Biowin2 (Non-Linear Model) : 0.3381
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8909 (weeks )
Biowin4 (Primary Survey Model) : 3.7940 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3108
Biowin6 (MITI Non-Linear Model): 0.0877
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4868
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): 0.000753 Pa (5.65E-006 mm Hg)
Log Koa (Koawin est ): 10.933
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00398
Octanol/air (Koa) model: 0.021
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.126
Mackay model : 0.242
Octanol/air (Koa) model: 0.627
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 299.2079 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.738 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
Fraction sorbed to airborne particulates (phi):
0.184 (Junge-Pankow, Mackay avg)
0.627 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.229E+004 L/kg (MCI method)
Log Koc: 4.348 (MCI method)
Koc : 5.51E+004 L/kg (Kow method)
Log Koc: 4.741 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3768 days (HL = 238.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.073 (BCF = 1184)
Log BAF Arnot-Gobas method (upper trophic) = 6.540 (BAF = 3.467e+006)
log Kow used: 8.29 (estimated)
Volatilization from Water:
Henry LC: 6.29E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1626 hours (67.75 days)
Half-Life from Model Lake : 1.788E+004 hours (745.2 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0167 0.163 1000
Water 24.3 360 1000
Soil 74.2 720 1000
Sediment 1.5 3.24e+003 0
Persistence Time: 467 hr