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CAS Number: 184093-46-7
SMILES : CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CC(CCCCCC(CC2=CC(OC2(=O))C)O)O)O)O)O
CHEM :
MOL FOR: C35 H64 O8
MOL WT : 612.90
------------------------------ 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) = 5.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 761.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 334.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.94E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 9.26E-022 (Modified Grain method)
Subcooled liquid VP: 2.25E-020 mm Hg (25 deg C, Mod-Grain method)
: 3E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001247
log Kow used: 5.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.077835 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-014 atm-m3/mole (1.20E-009 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: 4.488E-021 atm-m3/mole (4.548E-016 Pa-m3/mole)
VP: 6.94E-024 mm Hg (source: MPBPVP)
WS: 0.00125 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.88 (KowWin est)
Log Kaw used: -12.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.193
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1847
Biowin2 (Non-Linear Model) : 0.9159
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0745 (weeks )
Biowin4 (Primary Survey Model) : 4.0990 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8584
Biowin6 (MITI Non-Linear Model): 0.6071
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4330
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): 3E-018 Pa (2.25E-020 mm Hg)
Log Koa (Koawin est ): 18.193
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E+012
Octanol/air (Koa) model: 3.83E+005
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 = 137.2570 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.935 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 : 3.806E+006 L/kg (MCI method)
Log Koc: 6.580 (MCI method)
Koc : 1579 L/kg (Kow method)
Log Koc: 3.198 (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 = 2.175 (BCF = 149.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0106 days (HL = 0.00976 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.044 (BCF = 11.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.044 (BAF = 11.07)
log Kow used: 5.88 (estimated)
Volatilization from Water:
Henry LC: 1.19E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.218E+011 hours (5.075E+009 days)
Half-Life from Model Lake : 1.329E+012 hours (5.537E+010 days)
Removal In Wastewater Treatment:
Total removal: 91.57 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.80 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 0.0454 1.24 1000
Water 3.99 360 1000
Soil 29.4 720 1000
Sediment 66.5 3.24e+003 0
Persistence Time: 1.23e+003 hr