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CAS Number: 18458-66-7
SMILES : CC1=CC(C(CC1)(C)C=Cc2c(cc3c(c2)C=CC(=O)O3)OC)c4c(cc5c(c4)C=CC(=O)O5)O
C
CHEM :
MOL FOR: C30 H28 O6
MOL WT : 484.55
------------------------------ 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) = 7.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 657.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 285.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.98E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 3.98E-013 (Modified Grain method)
Subcooled liquid VP: 2.33E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.11E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00064
log Kow used: 7.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.0708e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.77E-012 atm-m3/mole (6.86E-007 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: 2.969E-012 atm-m3/mole (3.008E-007 Pa-m3/mole)
VP: 2.98E-015 mm Hg (source: MPBPVP)
WS: 0.00064 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.20 (KowWin est)
Log Kaw used: -9.558 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.758
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9998
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0056 (months )
Biowin4 (Primary Survey Model) : 3.5388 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5237
Biowin6 (MITI Non-Linear Model): 0.1158
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3345
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): 3.11E-010 Pa (2.33E-012 mm Hg)
Log Koa (Koawin est ): 16.758
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E+003
Octanol/air (Koa) model: 1.41E+004
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 = 217.4646 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 225.0645 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.590 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.249996 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 49.299995 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.570 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.558 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 4.582E+005 L/kg (MCI method)
Log Koc: 5.661 (MCI method)
Koc : 7.732E+004 L/kg (Kow method)
Log Koc: 4.888 (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 = 4.027 (BCF = 1.063e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2597 days (HL = 1.818 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.242 (BCF = 174.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.709 (BAF = 511.8)
log Kow used: 7.20 (estimated)
Volatilization from Water:
Henry LC: 6.77E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.904E+008 hours (7.932E+006 days)
Half-Life from Model Lake : 2.077E+009 hours (8.653E+007 days)
Removal In Wastewater Treatment:
Total removal: 93.92 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.14 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 0.00522 0.384 1000
Water 3.76 1.44e+003 1000
Soil 40.6 2.88e+003 1000
Sediment 55.6 1.3e+004 0
Persistence Time: 3.46e+003 hr