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CAS Number: 77263-06-0
SMILES : CC(=CCc1c(cc2c(c1)C3C(CO2)c4c(O3)c(c(cc4)O)CC=C(C)C)O)C
CHEM :
MOL FOR: C25 H28 O4
MOL WT : 392.50
------------------------------ 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) = 7.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 524.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.25E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.1E-010 (Modified Grain method)
Subcooled liquid VP: 1.11E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.49E-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): 0.005721
log Kow used: 7.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0098677 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.48E-014 atm-m3/mole (4.54E-009 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: 7.447E-011 atm-m3/mole (7.546E-006 Pa-m3/mole)
VP: 8.25E-013 mm Hg (source: MPBPVP)
WS: 0.00572 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.44 (KowWin est)
Log Kaw used: -11.737 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.177
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2201
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1038 (months )
Biowin4 (Primary Survey Model) : 3.3095 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0009
Biowin6 (MITI Non-Linear Model): 0.0170
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0946
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): 1.48E-008 Pa (1.11E-010 mm Hg)
Log Koa (Koawin est ): 19.177
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 203
Octanol/air (Koa) model: 3.69E+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 = 398.1606 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.342 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 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 : 1.847E+006 L/kg (MCI method)
Log Koc: 6.266 (MCI method)
Koc : 3.061E+005 L/kg (Kow method)
Log Koc: 5.486 (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 = 3.908 (BCF = 8086 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4388 days (HL = 0.3641 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.367 (BCF = 23.27)
Log BAF Arnot-Gobas method (upper trophic) = 1.414 (BAF = 25.94)
log Kow used: 7.44 (estimated)
Volatilization from Water:
Henry LC: 4.48E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.589E+010 hours (1.079E+009 days)
Half-Life from Model Lake : 2.825E+011 hours (1.177E+010 days)
Removal In Wastewater Treatment:
Total removal: 93.97 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 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 0.000834 0.214 1000
Water 1.95 1.44e+003 1000
Soil 42 2.88e+003 1000
Sediment 56 1.3e+004 0
Persistence Time: 5.04e+003 hr