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CAS Number: 52439-69-7
SMILES : CCCCCCCCCCCCCCCCCC(=O)OC1C(C(C(OC1(C2(C(C(C(O2)CO)O)O)CO)OC(=O)C)CO)O
)O
CHEM :
MOL FOR: C32 H58 O13
MOL WT : 650.81
------------------------------ 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) = 5.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 801.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.63E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 2.17E-023 (Modified Grain method)
Subcooled liquid VP: 8.33E-022 mm Hg (25 deg C, Mod-Grain method)
: 1.11E-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): 0.003276
log Kow used: 5.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 62733 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.46E-022 atm-m3/mole (1.48E-017 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: 4.261E-023 atm-m3/mole (4.317E-018 Pa-m3/mole)
VP: 1.63E-025 mm Hg (source: MPBPVP)
WS: 0.00328 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.10 (KowWin est)
Log Kaw used: -20.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.324
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9430
Biowin2 (Non-Linear Model) : 0.7840
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0179 (weeks )
Biowin4 (Primary Survey Model) : 4.2156 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.7564
Biowin6 (MITI Non-Linear Model): 0.9717
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2193
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): 1.11E-019 Pa (8.33E-022 mm Hg)
Log Koa (Koawin est ): 25.324
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.7E+013
Octanol/air (Koa) model: 5.18E+012
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 = 130.5125 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.983 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 : 7.208E+004 L/kg (MCI method)
Log Koc: 4.858 (MCI method)
Koc : 408.1 L/kg (Kow method)
Log Koc: 2.611 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.639E-002 L/mol-sec
Kb Half-Life at pH 8: 172.943 days
Kb Half-Life at pH 7: 4.735 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.658 (BCF = 45.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1614 days (HL = 0.0006896 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.094 (BCF = 12.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.094 (BAF = 12.42)
log Kow used: 5.10 (estimated)
Volatilization from Water:
Henry LC: 1.46E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.023E+019 hours (4.263E+017 days)
Half-Life from Model Lake : 1.116E+020 hours (4.65E+018 days)
Removal In Wastewater Treatment:
Total removal: 80.63 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 79.94 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 0.126 1.97 1000
Water 15 360 1000
Soil 56.2 720 1000
Sediment 28.7 3.24e+003 0
Persistence Time: 665 hr