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CAS Number: 147687-34-1
SMILES : CC(=CCCC1(C(CC2(C(=O)C(=C(c3cc(c(cc3)O)O)O)C(=O)C1(C2(=O))CC=C(C)C)CC
=C(C)C)CC=C(C)C)C)C
CHEM :
MOL FOR: C38 H50 O6
MOL WT : 602.82
------------------------------ 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) = 12.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 759.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 333.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.35E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 4.46E-020 (Modified Grain method)
Subcooled liquid VP: 1.07E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.42E-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): 1.915e-008
log Kow used: 12.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0835e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.12E-022 atm-m3/mole (2.15E-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: 1.388E-014 atm-m3/mole (1.406E-009 Pa-m3/mole)
VP: 3.35E-022 mm Hg (source: MPBPVP)
WS: 1.91E-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: -20.062 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.342
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) : 0.0968
Biowin6 (MITI Non-Linear Model): 0.0018
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2952
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): 1.43E-016 Pa (1.07E-018 mm Hg)
Log Koa (Koawin est ): 32.342
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E+010
Octanol/air (Koa) model: 5.4E+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 = 479.0321 E-12 cm3/molecule-sec
Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.076 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 174.100006 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 9.479 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 : 3.061E+007 L/kg (MCI method)
Log Koc: 7.486 (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 = 1.538 (BCF = 34.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0984 days (HL = 125.4 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.002 (BCF = 0.9947)
Log BAF Arnot-Gobas method (upper trophic) = 2.435 (BAF = 272.4)
log Kow used: 12.28 (estimated)
Volatilization from Water:
Henry LC: 2.12E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.781E+018 hours (2.825E+017 days)
Half-Life from Model Lake : 7.397E+019 hours (3.082E+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 0.000508 0.122 1000
Water 4.85 4.32e+003 1000
Soil 94.9 8.64e+003 1000
Sediment 0.202 3.89e+004 0
Persistence Time: 6.19e+003 hr