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CAS Number: 94898-76-7
SMILES : CC1CC(C2(C(C(=O)CCC2C1(C)COc3cc4c(cc3)C=CC(=O)O4)C)C)O
CHEM :
MOL FOR: C24 H30 O5
MOL WT : 398.50
------------------------------ 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) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 539.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 230.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.12E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 9.49E-012 (Modified Grain method)
Subcooled liquid VP: 1.17E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.55E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.001
log Kow used: 3.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6694 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.89E-014 atm-m3/mole (5.97E-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: 7.465E-015 atm-m3/mole (7.564E-010 Pa-m3/mole)
VP: 7.12E-014 mm Hg (source: MPBPVP)
WS: 5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (KowWin est)
Log Kaw used: -11.618 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.488
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6616
Biowin2 (Non-Linear Model) : 0.7102
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1139 (months )
Biowin4 (Primary Survey Model) : 3.3792 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6767
Biowin6 (MITI Non-Linear Model): 0.1888
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6695
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): 1.56E-009 Pa (1.17E-011 mm Hg)
Log Koa (Koawin est ): 15.488
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E+003
Octanol/air (Koa) model: 755
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 = 65.6731 E-12 cm3/molecule-sec
Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.954 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
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 : 1979 L/kg (MCI method)
Log Koc: 3.297 (MCI method)
Koc : 692.1 L/kg (Kow method)
Log Koc: 2.840 (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 = 2.221 (BCF = 166.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0206 days (HL = 1.049 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.451 (BCF = 282.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.451 (BAF = 282.6)
log Kow used: 3.87 (estimated)
Volatilization from Water:
Henry LC: 5.89E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.984E+010 hours (8.268E+008 days)
Half-Life from Model Lake : 2.165E+011 hours (9.02E+009 days)
Removal In Wastewater Treatment:
Total removal: 24.50 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.23 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 0.0223 3.01 1000
Water 10.3 1.44e+003 1000
Soil 88.3 2.88e+003 1000
Sediment 1.4 1.3e+004 0
Persistence Time: 2.39e+003 hr