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CAS Number: 320616-16-8
SMILES : Cc1c2c(c(c(c1C)OC(=O)C=CC(=O)OC3=C(C(OC3(=O))C(CO)O)O)C)CCC(O2)(C)CCC
C(C)CCCC(C)CCCC(C)C
CHEM :
MOL FOR: C39 H58 O10
MOL WT : 686.89
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 9.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 799.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.83E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 2.44E-023 (Modified Grain method)
Subcooled liquid VP: 9.39E-022 mm Hg (25 deg C, Mod-Grain method)
: 1.25E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.675e-007
log Kow used: 9.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9395e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.16E-015 atm-m3/mole (8.26E-010 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: 2.914E-019 atm-m3/mole (2.953E-014 Pa-m3/mole)
VP: 1.83E-025 mm Hg (source: MPBPVP)
WS: 5.67E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.23 (KowWin est)
Log Kaw used: -12.477 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.707
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5859
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0121 (months )
Biowin4 (Primary Survey Model) : 3.5815 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8529
Biowin6 (MITI Non-Linear Model): 0.4311
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6724
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): 1.25E-019 Pa (9.39E-022 mm Hg)
Log Koa (Koawin est ): 21.707
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.4E+013
Octanol/air (Koa) model: 1.25E+009
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 = 253.6384 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 254.5694 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.506 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.225000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 20.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 5.162E+006 L/kg (MCI method)
Log Koc: 6.713 (MCI method)
Koc : 1.356E+005 L/kg (Kow method)
Log Koc: 5.132 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.290E+000 L/mol-sec
Kb Half-Life at pH 8: 6.218 days
Kb Half-Life at pH 7: 62.183 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.182 (BCF = 151.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1042 days (HL = 0.007867 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.9258)
Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.9258)
log Kow used: 9.23 (estimated)
Volatilization from Water:
Henry LC: 8.16E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.88E+011 hours (7.835E+009 days)
Half-Life from Model Lake : 2.051E+012 hours (8.548E+010 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 0.0181 0.968 1000
Water 7.6 1.44e+003 1000
Soil 58.8 2.88e+003 1000
Sediment 33.6 1.3e+004 0
Persistence Time: 2.44e+003 hr