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CAS Number: 7070-24-8
SMILES : O=C1C=C(C(O)(C=CC(=O)C)C(C)(C)C1)C
CHEM :
MOL FOR: C13 H18 O3
MOL WT : 222.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 336.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.78E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000237 (Modified Grain method)
Subcooled liquid VP: 1.29E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00172 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.428e+004
log Kow used: 1.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1545.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-012 atm-m3/mole (1.36E-007 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: 3.646E-011 atm-m3/mole (3.694E-006 Pa-m3/mole)
VP: 1.78E-006 mm Hg (source: MPBPVP)
WS: 1.43E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.03 (KowWin est)
Log Kaw used: -10.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.288
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2875
Biowin2 (Non-Linear Model) : 0.0110
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2387 (months )
Biowin4 (Primary Survey Model) : 3.1757 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4615
Biowin6 (MITI Non-Linear Model): 0.2637
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2750
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): 0.00172 Pa (1.29E-005 mm Hg)
Log Koa (Koawin est ): 11.288
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00174
Octanol/air (Koa) model: 0.0476
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0593
Mackay model : 0.122
Octanol/air (Koa) model: 0.792
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.5442 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 137.3842 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.983 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.934 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.373750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.610000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 20.021 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 17.083 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0909 (Junge-Pankow, Mackay avg)
0.792 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 29.82 L/kg (Kow method)
Log Koc: 1.475 (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 = 0.347 (BCF = 2.222 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3742 days (HL = 0.04225 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.200 (BCF = 1.586)
Log BAF Arnot-Gobas method (upper trophic) = 0.200 (BAF = 1.586)
log Kow used: 1.03 (estimated)
Volatilization from Water:
Henry LC: 1.35E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.466E+008 hours (2.694E+007 days)
Half-Life from Model Lake : 7.054E+009 hours (2.939E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 1.38e-005 1.79 1000
Water 37 1.44e+003 1000
Soil 62.9 2.88e+003 1000
Sediment 0.0896 1.3e+004 0
Persistence Time: 1.43e+003 hr