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CAS Number: 119516-61-9
SMILES : Cc1cc(cc(c1C(=O)OC2CC3(C2=C(CC4C3CC(C4)(C)C)C(=O))C)O)OC
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) = 6.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 486.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34E-008 (Modified Grain method)
Subcooled liquid VP: 8.38E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.12E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04346
log Kow used: 6.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.073247 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Vinyl/Allyl Aldehydes
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.09E-010 atm-m3/mole (6.17E-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: 1.219E-009 atm-m3/mole (1.235E-004 Pa-m3/mole)
VP: 1.01E-010 mm Hg (source: MPBPVP)
WS: 0.0435 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.37 (KowWin est)
Log Kaw used: -7.604 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.974
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9512
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9802 (months )
Biowin4 (Primary Survey Model) : 3.4398 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8522
Biowin6 (MITI Non-Linear Model): 0.5008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5218
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): 1.12E-006 Pa (8.38E-009 mm Hg)
Log Koa (Koawin est ): 13.974
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.68
Octanol/air (Koa) model: 23.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.995
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 264.9285 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.069 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.993 (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 : 1.018E+004 L/kg (MCI method)
Log Koc: 4.008 (MCI method)
Koc : 2.379E+004 L/kg (Kow method)
Log Koc: 4.376 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.200E-004 L/mol-sec
Kb Half-Life at pH 8: 23.872 years
Kb Half-Life at pH 7: 238.722 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.868 (BCF = 7376 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0084 days (HL = 0.9809 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.442 (BCF = 276.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.489 (BAF = 308.2)
log Kow used: 6.37 (estimated)
Volatilization from Water:
Henry LC: 6.09E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.919E+006 hours (7.996E+004 days)
Half-Life from Model Lake : 2.094E+007 hours (8.724E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.23 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.45 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 0.93 1000
Water 12 1.44e+003 1000
Soil 79.7 2.88e+003 1000
Sediment 8.3 1.3e+004 0
Persistence Time: 1.84e+003 hr