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CAS Number: 103538-03-0
SMILES : CC(=CCCC(=CCCC(=CCCC(=CCc1c(ccc(c1O)O)OC(=O)C)C)C)C)C
CHEM : [3,4-dihydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14
-tetraenyl]phenyl] acetate
MOL FOR: C28 H40 O4
MOL WT : 440.63
------------------------------ 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) = 9.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 539.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 230.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.27E-011 (Modified Grain method)
Subcooled liquid VP: 4.02E-011 mm Hg (25 deg C, Mod-Grain method)
: 5.36E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.406e-005
log Kow used: 9.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.004546 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.96E-010 atm-m3/mole (1.99E-005 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: 5.904E-009 atm-m3/mole (5.982E-004 Pa-m3/mole)
VP: 2.45E-013 mm Hg (source: MPBPVP)
WS: 2.41E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.87 (KowWin est)
Log Kaw used: -8.096 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.966
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9982
Biowin2 (Non-Linear Model) : 0.9618
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4036 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4518 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1579
Biowin6 (MITI Non-Linear Model): 0.0209
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2411
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): 5.36E-009 Pa (4.02E-011 mm Hg)
Log Koa (Koawin est ): 17.966
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 560
Octanol/air (Koa) model: 2.27E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 398.3046 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.335 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 172.000000 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 9.594 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.522E+006 L/kg (MCI method)
Log Koc: 6.979 (MCI method)
Koc : 4.494E+006 L/kg (Kow method)
Log Koc: 6.653 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.359E-001 L/mol-sec
Kb Half-Life at pH 8: 12.615 days
Kb Half-Life at pH 7: 126.149 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.717 (BCF = 520.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6189 days (HL = 4.158 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.299 (BCF = 1.992)
Log BAF Arnot-Gobas method (upper trophic) = 1.577 (BAF = 37.73)
log Kow used: 9.87 (estimated)
Volatilization from Water:
Henry LC: 1.96E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.27E+006 hours (2.613E+005 days)
Half-Life from Model Lake : 6.84E+007 hours (2.85E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00471 0.128 1000
Water 13.3 900 1000
Soil 67 1.8e+003 1000
Sediment 19.7 8.1e+003 0
Persistence Time: 1.3e+003 hr