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CAS Number: 69506-65-6
SMILES : CCCCCCCCC=CCCCCCCCc1cc(cc(c1C(=O)O)O)O
CHEM :
MOL FOR: C24 H38 O4
MOL WT : 390.57
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 9.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 539.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 231.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.42E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.22E-011 (Modified Grain method)
Subcooled liquid VP: 3.97E-011 mm Hg (25 deg C, Mod-Grain method)
: 5.29E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001863
log Kow used: 9.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0182e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-010 atm-m3/mole (1.35E-005 Pa-m3/mole)
Group Method: 5.35E-014 atm-m3/mole (5.42E-009 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: 6.676E-010 atm-m3/mole (6.764E-005 Pa-m3/mole)
VP: 2.42E-013 mm Hg (source: MPBPVP)
WS: 0.000186 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.20 (KowWin est)
Log Kaw used: -8.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.461
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1332
Biowin2 (Non-Linear Model) : 0.9841
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7602 (weeks )
Biowin4 (Primary Survey Model) : 3.5719 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6716
Biowin6 (MITI Non-Linear Model): 0.6101
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7440
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.29E-009 Pa (3.97E-011 mm Hg)
Log Koa (Koawin est ): 17.461
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 567
Octanol/air (Koa) model: 7.1E+004
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 = 276.0930 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 283.6931 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 27.893 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.146 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 7.069E+005 L/kg (MCI method)
Log Koc: 5.849 (MCI method)
Koc : 3.786E+005 L/kg (Kow method)
Log Koc: 5.578 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0804 days (HL = 1.203 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.381 (BCF = 2.406)
Log BAF Arnot-Gobas method (upper trophic) = 0.842 (BAF = 6.951)
log Kow used: 9.20 (estimated)
Volatilization from Water:
Henry LC: 1.34E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.635E+006 hours (3.598E+005 days)
Half-Life from Model Lake : 9.42E+007 hours (3.925E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.0604 0.646 1000
Water 22.6 360 1000
Soil 71.6 720 1000
Sediment 5.8 3.24e+003 0
Persistence Time: 496 hr