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CAS Number: 142694-58-4
SMILES : CC1COC2=C1C(=O)C(=O)c3c2ccc4c3CCCC4(C)C=O
CHEM :
MOL FOR: C19 H18 O4
MOL WT : 310.35
------------------------------ 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) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 451.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.28E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.1E-006 (Modified Grain method)
Subcooled liquid VP: 4.44E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.92E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.007
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 36.869 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.13E-013 atm-m3/mole (4.18E-008 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: 3.754E-010 atm-m3/mole (3.804E-005 Pa-m3/mole)
VP: 8.28E-009 mm Hg (source: MPBPVP)
WS: 9.01 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -10.773 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.373
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4078
Biowin2 (Non-Linear Model) : 0.7697
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2400 (months )
Biowin4 (Primary Survey Model) : 3.3649 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3025
Biowin6 (MITI Non-Linear Model): 0.0651
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4252
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): 5.92E-005 Pa (4.44E-007 mm Hg)
Log Koa (Koawin est ): 14.373
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0507
Octanol/air (Koa) model: 57.9
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.647
Mackay model : 0.802
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.3620 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.390 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec
Half-Life = 0.017 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Min
Fraction sorbed to airborne particulates (phi):
0.724 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 174.1 L/kg (MCI method)
Log Koc: 2.241 (MCI method)
Koc : 232.9 L/kg (Kow method)
Log Koc: 2.367 (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 = 2.042 (BCF = 110.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4987 days (HL = 0.3172 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.006 (BCF = 101.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.006 (BAF = 101.5)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 4.13E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.497E+009 hours (1.041E+008 days)
Half-Life from Model Lake : 2.724E+010 hours (1.135E+009 days)
Removal In Wastewater Treatment:
Total removal: 15.51 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.31 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 8.06e-006 0.352 1000
Water 13.3 1.44e+003 1000
Soil 86.6 2.88e+003 1000
Sediment 0.146 1.3e+004 0
Persistence Time: 2.47e+003 hr