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CAS Number: 939-97-9
SMILES : O=Cc(ccc(c1)C(C)(C)C)c1
CHEM : Benzaldehyde, 4-(1,1-dimethylethyl)-
MOL FOR: C11 H14 O1
MOL WT : 162.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0457 (Modified Grain method)
VP (Pa, 25 deg C) : 6.1 (Modified Grain method)
Subcooled liquid VP: 0.0458 mm Hg (25 deg C, Mod-Grain method)
: 6.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 54.18
log Kow used: 3.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 140.95 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.47E-005 atm-m3/mole (3.51E+000 Pa-m3/mole)
Group Method: 6.14E-005 atm-m3/mole (6.23E+000 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: 1.801E-004 atm-m3/mole (1.824E+001 Pa-m3/mole)
VP: 0.0457 mm Hg (source: MPBPVP)
WS: 54.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.62 (KowWin est)
Log Kaw used: -2.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.468
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7710
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6509 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6569 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7426
Biowin6 (MITI Non-Linear Model): 0.8211
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0040
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): 6.11 Pa (0.0458 mm Hg)
Log Koa (Koawin est ): 6.468
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.91E-007
Octanol/air (Koa) model: 7.21E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.77E-005
Mackay model : 3.93E-005
Octanol/air (Koa) model: 5.77E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.7945 E-12 cm3/molecule-sec
Half-Life = 0.569 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.829 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.85E-005 (Junge-Pankow, Mackay avg)
5.77E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 76.13 L/kg (MCI method)
Log Koc: 1.882 (MCI method)
Koc : 499.1 L/kg (Kow method)
Log Koc: 2.698 (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 = 2.055 (BCF = 113.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4806 days (HL = 3.024 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.514 (BCF = 326.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.515 (BAF = 327.4)
log Kow used: 3.62 (estimated)
Volatilization from Water:
Henry LC: 6.14E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 13.45 hours
Half-Life from Model Lake : 253.5 hours (10.56 days)
Removal In Wastewater Treatment:
Total removal: 18.50 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.63 percent
Total to Air: 2.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.15 13.7 1000
Water 24.9 900 1000
Soil 73.8 1.8e+003 1000
Sediment 0.138 8.1e+003 0
Persistence Time: 703 hr