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CAS Number: 511-25-1
SMILES : CC(C)C(=O)C1=C(C(=C(C(C1(=O))(CC=C(C)C)O)O)CC=C(C)C)O
CHEM :
MOL FOR: C20 H28 O5
MOL WT : 348.44
------------------------------ 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) = 4.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 520.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.3E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 4.4E-012 (Modified Grain method)
Subcooled liquid VP: 4.22E-012 mm Hg (25 deg C, Mod-Grain method)
: 5.63E-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): 6.681
log Kow used: 4.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.19678 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.64E-009 atm-m3/mole (3.69E-004 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: 2.265E-015 atm-m3/mole (2.295E-010 Pa-m3/mole)
VP: 3.3E-014 mm Hg (source: MPBPVP)
WS: 6.68 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.08 (KowWin est)
Log Kaw used: -6.827 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.907
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7289
Biowin2 (Non-Linear Model) : 0.0884
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4920 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4060 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3639
Biowin6 (MITI Non-Linear Model): 0.0740
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7548
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): 5.63E-010 Pa (4.22E-012 mm Hg)
Log Koa (Koawin est ): 10.907
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.33E+003
Octanol/air (Koa) model: 0.0198
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.613
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 465.3564 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.549 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 91.264999 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.082 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.613 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 46.12 L/kg (MCI method)
Log Koc: 1.664 (MCI method)
Koc : 562.6 L/kg (Kow method)
Log Koc: 2.750 (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 = 2.361 (BCF = 229.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4320 days (HL = 0.3698 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.146 (BCF = 139.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.146 (BAF = 140)
log Kow used: 4.08 (estimated)
Volatilization from Water:
Henry LC: 3.64E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.002E+005 hours (1.251E+004 days)
Half-Life from Model Lake : 3.276E+006 hours (1.365E+005 days)
Removal In Wastewater Treatment:
Total removal: 33.85 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 33.50 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 0.011 0.195 1000
Water 29.4 900 1000
Soil 70.5 1.8e+003 1000
Sediment 0.121 8.1e+003 0
Persistence Time: 843 hr