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CAS Num: 006658-48-6
SMILES : O=CC(C)Cc(ccc(c1)CC(C)C)c1
CHEM : Benzenepropanal, .alpha.-methyl-4-(2-methylpropyl)-
MOL FOR: C14 H20 O1
MOL WT : 204.31
------------------------------ 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) = 4.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 286.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00299 (Modified Grain method)
VP (Pa, 25 deg C) : 0.399 (Modified Grain method)
Subcooled liquid VP: 0.00404 mm Hg (25 deg C, Mod-Grain method)
: 0.538 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.299
log Kow used: 4.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.046 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.49E-005 atm-m3/mole (2.53E+000 Pa-m3/mole)
Group Method: 1.54E-005 atm-m3/mole (1.56E+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: 1.101E-004 atm-m3/mole (1.116E+001 Pa-m3/mole)
VP: 0.00299 mm Hg (source: MPBPVP)
WS: 7.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.40 (KowWin est)
Log Kaw used: -2.992 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.392
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0442
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6203 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6125 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3371
Biowin6 (MITI Non-Linear Model): 0.3684
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2371
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): 0.539 Pa (0.00404 mm Hg)
Log Koa (Koawin est ): 7.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.57E-006
Octanol/air (Koa) model: 6.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000201
Mackay model : 0.000445
Octanol/air (Koa) model: 0.000484
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.4950 E-12 cm3/molecule-sec
Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.517 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000323 (Junge-Pankow, Mackay avg)
0.000484 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 505.1 L/kg (MCI method)
Log Koc: 2.703 (MCI method)
Koc : 1348 L/kg (Kow method)
Log Koc: 3.130 (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 = 2.569 (BCF = 370.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2108 days (HL = 1.625 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.732 (BCF = 539)
Log BAF Arnot-Gobas method (upper trophic) = 2.733 (BAF = 540.8)
log Kow used: 4.40 (estimated)
Volatilization from Water:
Henry LC: 1.54E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 55.8 hours (2.325 days)
Half-Life from Model Lake : 728.6 hours (30.36 days)
Removal In Wastewater Treatment:
Total removal: 50.96 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 50.07 percent
Total to Air: 0.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.338 7.03 1000
Water 18.3 900 1000
Soil 80.8 1.8e+003 1000
Sediment 0.511 8.1e+003 0
Persistence Time: 997 hr