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CAS Number: 5304-71-2
SMILES : CC(=CCc1c2c(c(c3c1OC(C=C3)(C)C)O)C(=O)C4=CC5CC6C4(O2)C(C5(=O))(OC6(C)
C)CC=C(C)C(=O)O)C
CHEM :
MOL FOR: C33 H36 O8
MOL WT : 560.65
------------------------------ 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) = 8.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 701.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 306.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.13E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 6.84E-016 (Modified Grain method)
Subcooled liquid VP: 7.28E-015 mm Hg (25 deg C, Mod-Grain method)
: 9.71E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.773e-005
log Kow used: 8.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00585 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Ethers-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.74E-020 atm-m3/mole (7.84E-015 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: 6.555E-014 atm-m3/mole (6.642E-009 Pa-m3/mole)
VP: 5.13E-018 mm Hg (source: MPBPVP)
WS: 5.77E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.99 (KowWin est)
Log Kaw used: -17.500 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.490
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0818
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2880 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8819 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2596
Biowin6 (MITI Non-Linear Model): 0.0034
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9799
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): 9.71E-013 Pa (7.28E-015 mm Hg)
Log Koa (Koawin est ): 26.490
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E+006
Octanol/air (Koa) model: 7.59E+013
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 = 436.6565 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.637 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 53.631248 E-17 cm3/molecule-sec
Half-Life = 0.021 Days (at 7E11 mol/cm3)
Half-Life = 30.770 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 : 2.122E+004 L/kg (MCI method)
Log Koc: 4.327 (MCI method)
Koc : 5.101E+005 L/kg (Kow method)
Log Koc: 5.708 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1095 days (HL = 12.87 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.417 (BCF = 26.13)
Log BAF Arnot-Gobas method (upper trophic) = 3.747 (BAF = 5589)
log Kow used: 8.99 (estimated)
Volatilization from Water:
Henry LC: 7.74E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.791E+016 hours (7.463E+014 days)
Half-Life from Model Lake : 1.954E+017 hours (8.141E+015 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 3.68e-005 0.274 1000
Water 3.94 4.32e+003 1000
Soil 95.9 8.64e+003 1000
Sediment 0.207 3.89e+004 0
Persistence Time: 8.09e+003 hr