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CAS Num: 068459-95-0
SMILES : O=Cc(c(cc(c1)C(C)C)C(C)C)c1
CHEM : Benzaldehyde, 2,4-bis(1-methylethyl)-
MOL FOR: C13 H18 O1
MOL WT : 190.29
------------------------------ 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) = 4.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 270.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00752 (Modified Grain method)
VP (Pa, 25 deg C) : 1 (Modified Grain method)
Subcooled liquid VP: 0.00932 mm Hg (25 deg C, Mod-Grain method)
: 1.24 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.53
log Kow used: 4.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.341 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.08E-005 atm-m3/mole (5.15E+000 Pa-m3/mole)
Group Method: 1.47E-004 atm-m3/mole (1.49E+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: 3.405E-004 atm-m3/mole (3.450E+001 Pa-m3/mole)
VP: 0.00752 mm Hg (source: MPBPVP)
WS: 5.53 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.62 (KowWin est)
Log Kaw used: -2.683 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.303
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0509
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6513 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6328 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5642
Biowin6 (MITI Non-Linear Model): 0.6767
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1913
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): 1.24 Pa (0.00932 mm Hg)
Log Koa (Koawin est ): 7.303
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.41E-006
Octanol/air (Koa) model: 4.93E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.72E-005
Mackay model : 0.000193
Octanol/air (Koa) model: 0.000394
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.0412 E-12 cm3/molecule-sec
Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.126 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00014 (Junge-Pankow, Mackay avg)
0.000394 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 259.2 L/kg (MCI method)
Log Koc: 2.414 (MCI method)
Koc : 1784 L/kg (Kow method)
Log Koc: 3.251 (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 = 2.717 (BCF = 520.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4241 days (HL = 2.655 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.941 (BCF = 873.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.948 (BAF = 886.4)
log Kow used: 4.62 (estimated)
Volatilization from Water:
Henry LC: 0.000147 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.902 hours
Half-Life from Model Lake : 191 hours (7.957 days)
Removal In Wastewater Treatment:
Total removal: 63.58 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 60.62 percent
Total to Air: 2.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.858 10.3 1000
Water 17.1 900 1000
Soil 81.8 1.8e+003 1000
Sediment 0.252 8.1e+003 0
Persistence Time: 779 hr