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CAS Number: 119139-65-0
SMILES : CC1(C(=Cc2c(c3c(c(c2O1)C(C)(C)C=C)OC(=O)C=C3)O)C(C)(C)C=C)C
CHEM :
MOL FOR: C24 H28 O4
MOL WT : 380.49
------------------------------ 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) = 7.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 494.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.57E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.43E-009 (Modified Grain method)
Subcooled liquid VP: 5.12E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.82E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0104
log Kow used: 7.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.016455 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.86E-010 atm-m3/mole (1.89E-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: 2.681E-009 atm-m3/mole (2.717E-004 Pa-m3/mole)
VP: 5.57E-011 mm Hg (source: MPBPVP)
WS: 0.0104 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.22 (KowWin est)
Log Kaw used: -8.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.339
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4365
Biowin2 (Non-Linear Model) : 0.4189
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8605 (months )
Biowin4 (Primary Survey Model) : 3.1842 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4444
Biowin6 (MITI Non-Linear Model): 0.0672
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8752
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): 6.83E-007 Pa (5.12E-009 mm Hg)
Log Koa (Koawin est ): 15.339
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.39
Octanol/air (Koa) model: 536
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 352.5411 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.845 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 4.550000 E-17 cm3/molecule-sec
Half-Life = 0.252 Days (at 7E11 mol/cm3)
Half-Life = 6.045 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.689E+005 L/kg (MCI method)
Log Koc: 5.228 (MCI method)
Koc : 1.191E+005 L/kg (Kow method)
Log Koc: 5.076 (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 = 4.014 (BCF = 1.033e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0604 days (HL = 0.8702 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.909 (BCF = 81.13)
Log BAF Arnot-Gobas method (upper trophic) = 2.078 (BAF = 119.8)
log Kow used: 7.22 (estimated)
Volatilization from Water:
Henry LC: 1.86E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.14E+006 hours (2.558E+005 days)
Half-Life from Model Lake : 6.698E+007 hours (2.791E+006 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 0.0104 0.65 1000
Water 6.22 1.44e+003 1000
Soil 53.4 2.88e+003 1000
Sediment 40.3 1.3e+004 0
Persistence Time: 2.76e+003 hr