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CAS Number: 52617-32-0
SMILES : CC(=CCC1CC2(C(=O)C(=C(c3cc(c(cc3)O)O)O)C(=O)C(C2(=O))(C1(C)C)CC=C(C)C
)CC(CCC(=C)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) = 12.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 743.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 326.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.38E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.84E-019 (Modified Grain method)
Subcooled liquid VP: 3.53E-018 mm Hg (25 deg C, Mod-Grain method)
: 4.7E-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): 1.624e-008
log Kow used: 12.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1304e-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 : 1.52E-022 atm-m3/mole (1.54E-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: 6.740E-014 atm-m3/mole (6.829E-009 Pa-m3/mole)
VP: 1.38E-021 mm Hg (source: MPBPVP)
WS: 1.62E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.36 (KowWin est)
Log Kaw used: -20.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.567
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) : 0.0581
Biowin6 (MITI Non-Linear Model): 0.0017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5285
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): 4.71E-016 Pa (3.53E-018 mm Hg)
Log Koa (Koawin est ): 32.567
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.37E+009
Octanol/air (Koa) model: 9.06E+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 = 411.7002 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.706 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 90.499992 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.235 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 : 1.189E+008 L/kg (Kow method)
Log Koc: 8.075 (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 = 1.497 (BCF = 31.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8855 days (HL = 76.82 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.023 (BCF = 0.9493)
Log BAF Arnot-Gobas method (upper trophic) = 2.041 (BAF = 110)
log Kow used: 12.36 (estimated)
Volatilization from Water:
Henry LC: 1.52E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.457E+018 hours (3.941E+017 days)
Half-Life from Model Lake : 1.032E+020 hours (4.299E+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 0.000159 0.204 1000
Water 4.04 4.32e+003 1000
Soil 95.8 8.64e+003 1000
Sediment 0.122 3.89e+004 0
Persistence Time: 7.74e+003 hr