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CAS Num: 001009-62-7
SMILES : O=CC(Cc(cccc1)c1)(C)C
CHEM : Benzenepropanal, .alpha.,.alpha.-dimethyl-
MOL FOR: C11 H14 O1
MOL WT : 162.23
------------------------------ 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) = 2.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 239.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0478 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.37 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 221.3
log Kow used: 2.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 388.56 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-005 atm-m3/mole (1.30E+000 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: 4.611E-005 atm-m3/mole (4.672E+000 Pa-m3/mole)
VP: 0.0478 mm Hg (source: MPBPVP)
WS: 221 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.90 (KowWin est)
Log Kaw used: -3.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.181
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9538
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5980 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5932 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6947
Biowin6 (MITI Non-Linear Model): 0.8175
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0845
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): 6.09 Pa (0.0457 mm Hg)
Log Koa (Koawin est ): 6.181
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.92E-007
Octanol/air (Koa) model: 3.72E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.78E-005
Mackay model : 3.94E-005
Octanol/air (Koa) model: 2.98E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.3084 E-12 cm3/molecule-sec
Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.235 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.86E-005 (Junge-Pankow, Mackay avg)
2.98E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 86.04 L/kg (MCI method)
Log Koc: 1.935 (MCI method)
Koc : 199.5 L/kg (Kow method)
Log Koc: 2.300 (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 = 1.583 (BCF = 38.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4798 days (HL = 0.3313 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.715 (BCF = 51.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.715 (BAF = 51.85)
log Kow used: 2.90 (estimated)
Volatilization from Water:
Henry LC: 1.28E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 59.56 hours (2.482 days)
Half-Life from Model Lake : 756.5 hours (31.52 days)
Removal In Wastewater Treatment:
Total removal: 5.59 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.79 percent
Total to Air: 0.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.495 8.47 1000
Water 25.1 900 1000
Soil 74.2 1.8e+003 1000
Sediment 0.152 8.1e+003 0
Persistence Time: 844 hr