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CAS Number: 191800-47-2
SMILES : CCCCCCCCCCC=CCCC(C1CCC(O1)C(CCCCCC(=O)CCCCC2CC(C(=O)O2)CC(=O)C)O)O
CHEM :
MOL FOR: C37 H64 O7
MOL WT : 620.92
------------------------------ 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) = 7.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 731.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 320.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.13E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 9.5E-020 (Modified Grain method)
Subcooled liquid VP: 1.53E-018 mm Hg (25 deg C, Mod-Grain method)
: 2.04E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.496e-005
log Kow used: 7.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00024867 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.90E-017 atm-m3/mole (1.00E-011 Pa-m3/mole)
Group Method: 5.87E-022 atm-m3/mole (5.95E-017 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.771E-018 atm-m3/mole (7.874E-013 Pa-m3/mole)
VP: 7.13E-022 mm Hg (source: MPBPVP)
WS: 7.5E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.25 (KowWin est)
Log Kaw used: -14.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.643
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7183
Biowin2 (Non-Linear Model) : 0.1208
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5319 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6547 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8264
Biowin6 (MITI Non-Linear Model): 0.4310
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3796
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): 2.04E-016 Pa (1.53E-018 mm Hg)
Log Koa (Koawin est ): 21.643
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E+010
Octanol/air (Koa) model: 1.08E+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 = 141.3378 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 148.9378 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.908 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.862 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 4.349E+004 L/kg (MCI method)
Log Koc: 4.638 (MCI method)
Koc : 2.225E+004 L/kg (Kow method)
Log Koc: 4.347 (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 = 3.404 (BCF = 2533 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9806 days (HL = 0.1046 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.005 (BCF = 10.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.008 (BAF = 10.19)
log Kow used: 7.25 (estimated)
Volatilization from Water:
Henry LC: 9.9E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.474E+013 hours (6.14E+011 days)
Half-Life from Model Lake : 1.608E+014 hours (6.698E+012 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 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 0.0341 0.977 1000
Water 13.4 900 1000
Soil 68.7 1.8e+003 1000
Sediment 17.8 8.1e+003 0
Persistence Time: 1.3e+003 hr