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CAS Number: 141996-36-3
SMILES : CCCCCCCCCCCCCCCC(=O)OCc1cc(c2CCC(Oc2c1C(=O))(C)CC(=O)C=C(C)C)OC
CHEM :
MOL FOR: C35 H54 O6
MOL WT : 570.82
------------------------------ 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) = 11.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 625.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 271.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.13E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 4.18E-012 (Modified Grain method)
Subcooled liquid VP: 1.6E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.13E-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): 7.236e-008
log Kow used: 11.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7082e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Esters
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.47E-012 atm-m3/mole (6.55E-007 Pa-m3/mole)
Group Method: 1.69E-011 atm-m3/mole (1.71E-006 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: 3.249E-007 atm-m3/mole (3.292E-002 Pa-m3/mole)
VP: 3.13E-014 mm Hg (source: MPBPVP)
WS: 7.24E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.17 (KowWin est)
Log Kaw used: -9.578 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.748
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1844
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9729 (months )
Biowin4 (Primary Survey Model) : 3.6289 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0109
Biowin6 (MITI Non-Linear Model): 0.8569
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0166
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-009 Pa (1.6E-011 mm Hg)
Log Koa (Koawin est ): 20.748
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.41E+003
Octanol/air (Koa) model: 1.37E+008
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 = 324.4103 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.739 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 3.111E+005 L/kg (MCI method)
Log Koc: 5.493 (MCI method)
Koc : 1.307E+007 L/kg (Kow method)
Log Koc: 7.116 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.539E-002 L/mol-sec
Kb Half-Life at pH 8: 84.097 days
Kb Half-Life at pH 7: 2.302 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.485 (BCF = 30.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9590 days (HL = 9.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.006 (BCF = 1.013)
Log BAF Arnot-Gobas method (upper trophic) = 1.224 (BAF = 16.73)
log Kow used: 11.17 (estimated)
Volatilization from Water:
Henry LC: 1.69E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.277E+007 hours (3.449E+006 days)
Half-Life from Model Lake : 9.03E+008 hours (3.762E+007 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 0.0183 0.652 1000
Water 13.7 1.44e+003 1000
Soil 86.2 2.88e+003 1000
Sediment 0.0462 1.3e+004 0
Persistence Time: 1.65e+003 hr