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CAS Number: 154272-51-2
SMILES : CCCCCCCCCCCCC1C(O1)CCC2C(O2)CCCCC(=O)CCCCCCCC3=CC(OC3(=O))C
CHEM :
MOL FOR: C35 H60 O5
MOL WT : 560.87
------------------------------ 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) = 9.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 631.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 273.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.01E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.68E-012 (Modified Grain method)
Subcooled liquid VP: 1.11E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.48E-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): 1.819e-006
log Kow used: 9.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6087e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, Poly
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.76E-010 atm-m3/mole (6.85E-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: 8.155E-009 atm-m3/mole (8.263E-004 Pa-m3/mole)
VP: 2.01E-014 mm Hg (source: MPBPVP)
WS: 1.82E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.60 (KowWin est)
Log Kaw used: -7.559 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.159
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0753
Biowin2 (Non-Linear Model) : 0.0018
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3585 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4949 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7632
Biowin6 (MITI Non-Linear Model): 0.2947
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3722
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): 1.48E-009 Pa (1.11E-011 mm Hg)
Log Koa (Koawin est ): 17.159
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E+003
Octanol/air (Koa) model: 3.54E+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 = 72.5849 E-12 cm3/molecule-sec
Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.768 Hrs
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 : 4.254E+006 L/kg (MCI method)
Log Koc: 6.629 (MCI method)
Koc : 1.527E+006 L/kg (Kow method)
Log Koc: 6.184 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 6.338E-001 L/mol-sec
Ka Half-Life at pH 7: 126.567 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.251 (BCF = 178.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2561 days (HL = 1.803 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.251 (BCF = 1.781)
Log BAF Arnot-Gobas method (upper trophic) = 0.887 (BAF = 7.715)
log Kow used: 9.60 (estimated)
Volatilization from Water:
Henry LC: 6.76E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.051E+006 hours (8.546E+004 days)
Half-Life from Model Lake : 2.238E+007 hours (9.324E+005 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 0.06 1.81 1000
Water 13.4 900 1000
Soil 70 1.8e+003 1000
Sediment 16.5 8.1e+003 0
Persistence Time: 1.32e+003 hr