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CAS Number: 152546-94-6
SMILES : CC(=CCc1c(cc2c(c1OC)CC(CO2)c3c4c(c(cc3)O)C=CC(O4)(C)C)OC)C
CHEM :
MOL FOR: C27 H32 O5
MOL WT : 436.55
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 8.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 534.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 228.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.49E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 3.32E-010 (Modified Grain method)
Subcooled liquid VP: 3.86E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.15E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.000528
log Kow used: 8.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00060417 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.99E-013 atm-m3/mole (6.07E-008 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: 2.709E-009 atm-m3/mole (2.745E-004 Pa-m3/mole)
VP: 2.49E-012 mm Hg (source: MPBPVP)
WS: 0.000528 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.33 (KowWin est)
Log Kaw used: -10.611 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.941
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1632
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6217 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2070 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2704
Biowin6 (MITI Non-Linear Model): 0.0437
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1346
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): 5.15E-008 Pa (3.86E-010 mm Hg)
Log Koa (Koawin est ): 18.941
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 58.3
Octanol/air (Koa) model: 2.14E+006
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 = 363.7655 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.171 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 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 : 1.223E+007 L/kg (MCI method)
Log Koc: 7.087 (MCI method)
Koc : 6.477E+005 L/kg (Kow method)
Log Koc: 5.811 (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 = 3.471 (BCF = 2961 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0558 days (HL = 11.37 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.998 (BCF = 99.57)
Log BAF Arnot-Gobas method (upper trophic) = 4.198 (BAF = 1.577e+004)
log Kow used: 8.33 (estimated)
Volatilization from Water:
Henry LC: 5.99E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.042E+009 hours (8.509E+007 days)
Half-Life from Model Lake : 2.228E+010 hours (9.283E+008 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 0.000878 0.327 1000
Water 0.961 4.32e+003 1000
Soil 48.3 8.64e+003 1000
Sediment 50.8 3.89e+004 0
Persistence Time: 1.14e+004 hr