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CAS Num: 018127-01-0
SMILES : O=CCCc(ccc(c1)C(C)(C)C)c1
CHEM : Benzenepropanal, 4-(1,1-dimethylethyl)-
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) = 3.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 273.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00499 (Modified Grain method)
VP (Pa, 25 deg C) : 0.666 (Modified Grain method)
Subcooled liquid VP: 0.00781 mm Hg (25 deg C, Mod-Grain method)
: 1.04 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.05
log Kow used: 3.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.477 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.88E-005 atm-m3/mole (1.90E+000 Pa-m3/mole)
Group Method: 3.88E-006 atm-m3/mole (3.93E-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: 5.935E-005 atm-m3/mole (6.014E+000 Pa-m3/mole)
VP: 0.00499 mm Hg (source: MPBPVP)
WS: 21.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (KowWin est)
Log Kaw used: -3.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.054
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8123
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5140 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5479 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6529
Biowin6 (MITI Non-Linear Model): 0.7347
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0918
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): 1.04 Pa (0.00781 mm Hg)
Log Koa (Koawin est ): 7.054
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.88E-006
Octanol/air (Koa) model: 2.78E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000104
Mackay model : 0.00023
Octanol/air (Koa) model: 0.000222
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.5785 E-12 cm3/molecule-sec
Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.065 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000167 (Junge-Pankow, Mackay avg)
0.000222 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 252.9 L/kg (MCI method)
Log Koc: 2.403 (MCI method)
Koc : 750.2 L/kg (Kow method)
Log Koc: 2.875 (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 = 2.268 (BCF = 185.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3736 days (HL = 2.364 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.678 (BCF = 476.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.679 (BAF = 477.9)
log Kow used: 3.94 (estimated)
Volatilization from Water:
Henry LC: 3.88E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 209.6 hours (8.732 days)
Half-Life from Model Lake : 2402 hours (100.1 days)
Removal In Wastewater Treatment:
Total removal: 27.53 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.08 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.369 8.13 1000
Water 20.6 900 1000
Soil 78.7 1.8e+003 1000
Sediment 0.298 8.1e+003 0
Persistence Time: 981 hr