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CAS Number: 159017-89-7
SMILES : CC(C)Oc1ccc(cc1)C=CC=O
CHEM :
MOL FOR: C12 H14 O2
MOL WT : 190.24
------------------------------ 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) = 2.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00283 (Modified Grain method)
VP (Pa, 25 deg C) : 0.377 (Modified Grain method)
Subcooled liquid VP: 0.00421 mm Hg (25 deg C, Mod-Grain method)
: 0.561 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 196.2
log Kow used: 2.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 322.97 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-007 atm-m3/mole (1.69E-002 Pa-m3/mole)
Group Method: 8.68E-007 atm-m3/mole (8.79E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.611E-006 atm-m3/mole (3.658E-001 Pa-m3/mole)
VP: 0.00283 mm Hg (source: MPBPVP)
WS: 196 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.81 (KowWin est)
Log Kaw used: -5.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.976
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0735
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7430 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8470 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7482
Biowin6 (MITI Non-Linear Model): 0.8287
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2829
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): 0.561 Pa (0.00421 mm Hg)
Log Koa (Koawin est ): 7.976
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.34E-006
Octanol/air (Koa) model: 2.32E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000193
Mackay model : 0.000427
Octanol/air (Koa) model: 0.00185
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.4397 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 71.0237 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.807 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00031 (Junge-Pankow, Mackay avg)
0.00185 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 65.91 L/kg (MCI method)
Log Koc: 1.819 (MCI method)
Koc : 202.3 L/kg (Kow method)
Log Koc: 2.306 (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 = 1.519 (BCF = 33.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1495 days (HL = 1.411 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.789 (BCF = 61.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.789 (BAF = 61.48)
log Kow used: 2.81 (estimated)
Volatilization from Water:
Henry LC: 8.68E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 931.8 hours (38.82 days)
Half-Life from Model Lake : 1.028E+004 hours (428.3 days)
Removal In Wastewater Treatment:
Total removal: 4.41 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.25 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.203 3.67 1000
Water 27.3 900 1000
Soil 72.3 1.8e+003 1000
Sediment 0.138 8.1e+003 0
Persistence Time: 858 hr