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CAS Number: 84434-23-1
SMILES : CC(C)(C)c1ccc(cc1)C=CC=O
CHEM : (E)-3-(4-tert-butylphenyl)prop-2-enal
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) = 3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 278.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00395 (Modified Grain method)
VP (Pa, 25 deg C) : 0.526 (Modified Grain method)
Subcooled liquid VP: 0.00603 mm Hg (25 deg C, Mod-Grain method)
: 0.804 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 32.88
log Kow used: 3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86.409 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.14E-006 atm-m3/mole (4.19E-001 Pa-m3/mole)
Group Method: 7.39E-007 atm-m3/mole (7.48E-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: 2.976E-005 atm-m3/mole (3.015E+000 Pa-m3/mole)
VP: 0.00395 mm Hg (source: MPBPVP)
WS: 32.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.73 (KowWin est)
Log Kaw used: -3.771 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.501
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7586
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5933 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6193 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6775
Biowin6 (MITI Non-Linear Model): 0.6961
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1431
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): 0.804 Pa (0.00603 mm Hg)
Log Koa (Koawin est ): 7.501
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.73E-006
Octanol/air (Koa) model: 7.78E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000135
Mackay model : 0.000298
Octanol/air (Koa) model: 0.000622
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.5945 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 43.1785 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.162 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.973 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):
0.000217 (Junge-Pankow, Mackay avg)
0.000622 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 252.9 L/kg (MCI method)
Log Koc: 2.403 (MCI method)
Koc : 574.1 L/kg (Kow method)
Log Koc: 2.759 (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 = 2.126 (BCF = 133.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6446 days (HL = 4.412 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.635 (BCF = 431.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.637 (BAF = 433.3)
log Kow used: 3.73 (estimated)
Volatilization from Water:
Henry LC: 7.39E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1088 hours (45.35 days)
Half-Life from Model Lake : 1.199E+004 hours (499.6 days)
Removal In Wastewater Treatment:
Total removal: 19.44 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 19.17 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.266 6.09 1000
Water 20.5 900 1000
Soil 78.9 1.8e+003 1000
Sediment 0.297 8.1e+003 0
Persistence Time: 1e+003 hr