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CAS Number: 55898-33-4
SMILES : O=C(OO)CC1OC(C(C)CC1C)C(C)C(O)C(C(=O)C(CC)C2OC(CC2C)(C3(O)OC(CC)(C(O)
CC)CC3C)C)C
CHEM :
MOL FOR: C34 H60 O10
MOL WT : 628.85
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 676.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 294.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.1E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.8E-018 (Modified Grain method)
Subcooled liquid VP: 2.12E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.83E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.007706
log Kow used: 4.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.457 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Peroxy Acids
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.66E-021 atm-m3/mole (1.68E-016 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: 2.255E-018 atm-m3/mole (2.285E-013 Pa-m3/mole)
VP: 2.1E-020 mm Hg (source: MPBPVP)
WS: 0.00771 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.84 (KowWin est)
Log Kaw used: -19.168 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.008
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.8214
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4446 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6876 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4167
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6696
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): 2.83E-015 Pa (2.12E-017 mm Hg)
Log Koa (Koawin est ): 24.008
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E+009
Octanol/air (Koa) model: 2.5E+011
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 = 175.7017 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.731 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1887 L/kg (MCI method)
Log Koc: 3.276 (MCI method)
Koc : 297.8 L/kg (Kow method)
Log Koc: 2.474 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.499E+002 L/mol-sec
Kb Half-Life at pH 8: 1.285 hours
Kb Half-Life at pH 7: 12.847 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.858 (BCF = 720.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9398 days (HL = 0.1149 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.689 (BCF = 48.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.689 (BAF = 48.89)
log Kow used: 4.84 (estimated)
Volatilization from Water:
Henry LC: 1.66E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.845E+017 hours (3.685E+016 days)
Half-Life from Model Lake : 9.649E+018 hours (4.02E+017 days)
Removal In Wastewater Treatment:
Total removal: 72.00 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 71.36 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 0.000262 1.46 1000
Water 4.53 4.32e+003 1000
Soil 94.7 8.64e+003 1000
Sediment 0.774 3.89e+004 0
Persistence Time: 7.69e+003 hr