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CAS Num: 000831-97-0
SMILES : O=CC(=Cc(ccc(c1)C(C)C)c1)C
CHEM : 2-Propenal, 2-methyl-3- 4-(1-methylethyl)phenyl -
MOL FOR: C13 H16 O1
MOL WT : 188.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 280.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00544 (Modified Grain method)
VP (Pa, 25 deg C) : 0.725 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 27.34
log Kow used: 3.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 96.691 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 : 4.88E-006 atm-m3/mole (4.95E-001 Pa-m3/mole)
Group Method: 4.88E-006 atm-m3/mole (4.95E-001 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: 4.929E-005 atm-m3/mole (4.994E+000 Pa-m3/mole)
VP: 0.00544 mm Hg (source: MPBPVP)
WS: 27.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.82 (KowWin est)
Log Kaw used: -3.700 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.520
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9972
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7306 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7042 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5940
Biowin6 (MITI Non-Linear Model): 0.6601
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1833
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): 0.725 Pa (0.00544 mm Hg)
Log Koa (Koawin est ): 7.520
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.14E-006
Octanol/air (Koa) model: 8.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000149
Mackay model : 0.000331
Octanol/air (Koa) model: 0.00065
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.1837 E-12 cm3/molecule-sec
Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.413 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec
Half-Life = 0.525 Days (at 7E11 mol/cm3)
Half-Life = 12.593 Hrs
Fraction sorbed to airborne particulates (phi):
0.00024 (Junge-Pankow, Mackay avg)
0.00065 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 282.8 L/kg (MCI method)
Log Koc: 2.451 (MCI method)
Koc : 643.8 L/kg (Kow method)
Log Koc: 2.809 (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 = 2.188 (BCF = 154.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5881 days (HL = 3.874 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.688 (BCF = 487.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.690 (BAF = 489.5)
log Kow used: 3.82 (estimated)
Volatilization from Water:
Henry LC: 4.88E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 166 hours (6.918 days)
Half-Life from Model Lake : 1926 hours (80.26 days)
Removal In Wastewater Treatment:
Total removal: 22.76 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.29 percent
Total to Air: 0.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.171 3.49 1000
Water 20.3 900 1000
Soil 79.2 1.8e+003 1000
Sediment 0.325 8.1e+003 0
Persistence Time: 981 hr