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CAS Number: 93772-31-7
SMILES : CC(=CCCC1(CC(c2c(c3c(c(c2O1)CC=C(C)C)OC45C6CC(C=C4C3(=O))C(=O)C5(OC6(
C)C)CC=C(C)C(=O)O)O)O)C)C
CHEM :
MOL FOR: C38 H46 O9
MOL WT : 646.78
------------------------------ 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) = 9.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 794.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 2.02E-021 (Modified Grain method)
Subcooled liquid VP: 7.77E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.04E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.501e-006
log Kow used: 9.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0036069 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Ethers-acid
Benzyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.93E-023 atm-m3/mole (2.97E-018 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: 1.725E-018 atm-m3/mole (1.747E-013 Pa-m3/mole)
VP: 1.52E-023 mm Hg (source: MPBPVP)
WS: 7.5E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.96 (KowWin est)
Log Kaw used: -20.922 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.882
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0359
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2576 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8871 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2675
Biowin6 (MITI Non-Linear Model): 0.0030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8881
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): 1.04E-017 Pa (7.77E-020 mm Hg)
Log Koa (Koawin est ): 30.882
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.9E+011
Octanol/air (Koa) model: 1.87E+018
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 = 484.6347 E-12 cm3/molecule-sec
Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.891 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 94.531250 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 17.457 Min
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 : 3.039E+004 L/kg (MCI method)
Log Koc: 4.483 (MCI method)
Koc : 6.804E+005 L/kg (Kow method)
Log Koc: 5.833 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9542 days (HL = 8.998 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.448 (BCF = 2.803)
Log BAF Arnot-Gobas method (upper trophic) = 2.392 (BAF = 246.4)
log Kow used: 9.96 (estimated)
Volatilization from Water:
Henry LC: 2.93E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.082E+019 hours (2.117E+018 days)
Half-Life from Model Lake : 5.544E+020 hours (2.31E+019 days)
Removal In Wastewater Treatment:
Total removal: 94.04 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 0.000941 0.188 1000
Water 5.12 4.32e+003 1000
Soil 94.8 8.64e+003 1000
Sediment 0.0426 3.89e+004 0
Persistence Time: 5.87e+003 hr