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CAS Number: 139051-17-5
SMILES : CCCCCCCCCCCCCCCC(=O)C12C=CC3CC(CC3C1(CC2OC(=O)c4c(cc(cc4C)O)O)C)(C)C
CHEM :
MOL FOR: C38 H58 O5
MOL WT : 594.88
------------------------------ 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) = 12.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 657.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 286.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.81E-015 (Modified Grain method)
Subcooled liquid VP: 1.07E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.42E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.737e-008
log Kow used: 12.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9488e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.56E-011 atm-m3/mole (5.64E-006 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: 6.129E-010 atm-m3/mole (6.210E-005 Pa-m3/mole)
VP: 1.36E-017 mm Hg (source: MPBPVP)
WS: 1.74E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.39 (KowWin est)
Log Kaw used: -8.643 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.033
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4883
Biowin2 (Non-Linear Model) : 0.0604
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7022 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0158 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5954
Biowin6 (MITI Non-Linear Model): 0.1017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4487
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): 1.43E-012 Pa (1.07E-014 mm Hg)
Log Koa (Koawin est ): 21.033
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E+006
Octanol/air (Koa) model: 2.65E+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 = 290.0819 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.548 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
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 : 4.367E+008 L/kg (MCI method)
Log Koc: 8.640 (MCI method)
Koc : 1.746E+008 L/kg (Kow method)
Log Koc: 8.242 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.230E-003 L/mol-sec
Kb Half-Life at pH 8: 3.525 years
Kb Half-Life at pH 7: 35.253 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.484 (BCF = 30.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6846 days (HL = 4.837 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)
Log BAF Arnot-Gobas method (upper trophic) = 0.027 (BAF = 1.065)
log Kow used: 12.39 (estimated)
Volatilization from Water:
Henry LC: 5.56E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.568E+007 hours (1.07E+006 days)
Half-Life from Model Lake : 2.802E+008 hours (1.167E+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 0.00833 0.854 1000
Water 6.05 4.32e+003 1000
Soil 91.2 8.64e+003 1000
Sediment 2.78 3.89e+004 0
Persistence Time: 4.7e+003 hr