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CAS Number: 57461-21-9
SMILES : Cc1c(c(c(cc1)C)C=CC(=O)C)C
CHEM : (E)-4-(2,3,6-trimethylphenyl)but-3-en-2-one
MOL FOR: C13 H16 O1
MOL WT : 188.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00191 (Modified Grain method)
VP (Pa, 25 deg C) : 0.255 (Modified Grain method)
Subcooled liquid VP: 0.00427 mm Hg (25 deg C, Mod-Grain method)
: 0.57 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 36.14
log Kow used: 3.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1449 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.57E-006 atm-m3/mole (1.59E-001 Pa-m3/mole)
Group Method: 2.94E-007 atm-m3/mole (2.98E-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: 1.309E-005 atm-m3/mole (1.327E+000 Pa-m3/mole)
VP: 0.00191 mm Hg (source: MPBPVP)
WS: 36.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.68 (KowWin est)
Log Kaw used: -4.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.873
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8288
Biowin2 (Non-Linear Model) : 0.8339
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5361 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3483 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4234
Biowin6 (MITI Non-Linear Model): 0.3020
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0886
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): 0.569 Pa (0.00427 mm Hg)
Log Koa (Koawin est ): 7.873
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.27E-006
Octanol/air (Koa) model: 1.83E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00019
Mackay model : 0.000421
Octanol/air (Koa) model: 0.00146
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.5851 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 73.4251 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.928 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.748 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.835000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000306 (Junge-Pankow, Mackay avg)
0.00146 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 740.5 L/kg (MCI method)
Log Koc: 2.870 (MCI method)
Koc : 1433 L/kg (Kow method)
Log Koc: 3.156 (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 v3.00):
Log BCF from regression-based method = 2.095 (BCF = 124.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2486 days (HL = 0.5642 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.209 (BCF = 161.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.209 (BAF = 161.7)
log Kow used: 3.68 (estimated)
Volatilization from Water:
Henry LC: 2.94E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2734 hours (113.9 days)
Half-Life from Model Lake : 2.994E+004 hours (1247 days)
Removal In Wastewater Treatment:
Total removal: 17.83 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.59 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.117 2.76 1000
Water 18.4 900 1000
Soil 80.7 1.8e+003 1000
Sediment 0.753 8.1e+003 0
Persistence Time: 1.06e+003 hr