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CAS Number: 511-33-1
SMILES : CC12CCC(C(C1CCC(=C)C2COc3cc4c(cc3)C=CC(=O)O4)(C)C)O
CHEM :
MOL FOR: C24 H30 O4
MOL WT : 382.50
------------------------------ 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) = 5.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 506.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 215.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.42E-010 (Modified Grain method)
Subcooled liquid VP: 1.15E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.53E-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): 0.2214
log Kow used: 5.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.066616 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-010 atm-m3/mole (1.38E-005 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: 2.410E-012 atm-m3/mole (2.442E-007 Pa-m3/mole)
VP: 1.06E-012 mm Hg (source: MPBPVP)
WS: 0.221 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.57 (KowWin est)
Log Kaw used: -8.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.825
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6624
Biowin2 (Non-Linear Model) : 0.8287
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1717 (months )
Biowin4 (Primary Survey Model) : 3.4245 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6258
Biowin6 (MITI Non-Linear Model): 0.1938
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5046
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): 1.53E-008 Pa (1.15E-010 mm Hg)
Log Koa (Koawin est ): 13.825
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 196
Octanol/air (Koa) model: 16.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 118.8027 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.080 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec
Half-Life = 0.347 Days (at 7E11 mol/cm3)
Half-Life = 8.335 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.565E+004 L/kg (MCI method)
Log Koc: 4.194 (MCI method)
Koc : 3845 L/kg (Kow method)
Log Koc: 3.585 (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 = 3.344 (BCF = 2206 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8007 days (HL = 6.319 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.338 (BCF = 2177)
Log BAF Arnot-Gobas method (upper trophic) = 3.554 (BAF = 3578)
log Kow used: 5.57 (estimated)
Volatilization from Water:
Henry LC: 1.36E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.42E+006 hours (3.508E+005 days)
Half-Life from Model Lake : 9.185E+007 hours (3.827E+006 days)
Removal In Wastewater Treatment:
Total removal: 89.10 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.35 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 0.0386 1.72 1000
Water 11.1 1.44e+003 1000
Soil 75.8 2.88e+003 1000
Sediment 13 1.3e+004 0
Persistence Time: 1.94e+003 hr