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CAS Number: 19887-90-2
SMILES : CC=C(C)C(=O)OC1CCC2=CC(=O)C(=CC2(C1C)C)C(C)(C)O
CHEM :
MOL FOR: C20 H28 O4
MOL WT : 332.44
------------------------------ 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): 416.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 156.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.8E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.73E-007 (Modified Grain method)
Subcooled liquid VP: 6.18E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.23E-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): 8.323
log Kow used: 4.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.738 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Methacrylates
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.97E-012 atm-m3/mole (1.01E-006 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: 1.472E-010 atm-m3/mole (1.491E-005 Pa-m3/mole)
VP: 2.8E-009 mm Hg (source: MPBPVP)
WS: 8.32 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: -9.390 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.470
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4024
Biowin2 (Non-Linear Model) : 0.1777
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1580 (months )
Biowin4 (Primary Survey Model) : 3.2680 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4052
Biowin6 (MITI Non-Linear Model): 0.0706
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9115
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): 8.24E-006 Pa (6.18E-008 mm Hg)
Log Koa (Koawin est ): 13.470
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.364
Octanol/air (Koa) model: 7.24
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.929
Mackay model : 0.967
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.2181 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.244 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.706250 E-17 cm3/molecule-sec
Half-Life = 0.132 Days (at 7E11 mol/cm3)
Half-Life = 3.159 Hrs
Fraction sorbed to airborne particulates (phi):
0.948 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 390.2 L/kg (MCI method)
Log Koc: 2.591 (MCI method)
Koc : 795.1 L/kg (Kow method)
Log Koc: 2.900 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.063E-004 L/mol-sec
Kb Half-Life at pH 8: 106.461 years
Kb Half-Life at pH 7: 1064.613 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.361 (BCF = 229.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0395 days (HL = 0.9131 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.471 (BCF = 295.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.471 (BAF = 296)
log Kow used: 4.08 (estimated)
Volatilization from Water:
Henry LC: 9.97E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.071E+008 hours (4.461E+006 days)
Half-Life from Model Lake : 1.168E+009 hours (4.867E+007 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 0.000853 1.39 1000
Water 10.9 1.44e+003 1000
Soil 88.8 2.88e+003 1000
Sediment 0.26 1.3e+004 0
Persistence Time: 2.63e+003 hr