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CAS Number: 78824-30-3
SMILES : O=C1C2(C(=O)C(C(=O)C1(CC(CC=C(C)C)C2(C)C)CC(C(=C)C)CC=C(C)C)=C(O)c3cc
c(O)c(O)c3)CC=C(C)C
CHEM :
MOL FOR: C38 H50 O6
MOL WT : 602.82
------------------------------ 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) = 12.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 748.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 328.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.28E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.24E-019 (Modified Grain method)
Subcooled liquid VP: 2.52E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.37E-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): 1.896e-008
log Kow used: 12.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.417e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.80E-022 atm-m3/mole (1.82E-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: 3.882E-014 atm-m3/mole (3.934E-009 Pa-m3/mole)
VP: 9.28E-022 mm Hg (source: MPBPVP)
WS: 1.9E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.28 (KowWin est)
Log Kaw used: -20.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.413
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3196
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4360 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6599 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0029
Biowin6 (MITI Non-Linear Model): 0.0011
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5606
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): 3.36E-016 Pa (2.52E-018 mm Hg)
Log Koa (Koawin est ): 32.413
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.93E+009
Octanol/air (Koa) model: 6.35E+019
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 = 445.9232 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.270 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 132.299988 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.473 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 : 2.676E+007 L/kg (MCI method)
Log Koc: 7.427 (MCI method)
Koc : 1.074E+008 L/kg (Kow method)
Log Koc: 8.031 (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 = 1.535 (BCF = 34.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9834 days (HL = 96.25 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.011 (BCF = 0.9745)
Log BAF Arnot-Gobas method (upper trophic) = 2.270 (BAF = 186.1)
log Kow used: 12.28 (estimated)
Volatilization from Water:
Henry LC: 1.8E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.986E+018 hours (3.328E+017 days)
Half-Life from Model Lake : 8.712E+019 hours (3.63E+018 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 0.000245 0.153 1000
Water 4.24 4.32e+003 1000
Soil 95.6 8.64e+003 1000
Sediment 0.154 3.89e+004 0
Persistence Time: 7.3e+003 hr