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CAS Num: 001331-92-6
SMILES : O=CC(=Cc1ccccc1)CCCCC
CHEM : 2-Propenal, 3-phenyl-, monopentyl deriv.
MOL FOR: C14 H18 O1
MOL WT : 202.30
------------------------------ 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) = 4.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 304.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000452 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0603 (Modified Grain method)
MP (exp database): 80 deg C
Subcooled liquid VP: 0.00151 mm Hg (25 deg C, Mod-Grain method)
: 0.202 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.545
log Kow used: 4.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.526 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.80E-006 atm-m3/mole (7.90E-001 Pa-m3/mole)
Group Method: 1.02E-005 atm-m3/mole (1.03E+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: 1.408E-005 atm-m3/mole (1.427E+000 Pa-m3/mole)
VP: 0.000452 mm Hg (source: MPBPVP)
WS: 8.54 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.33 (KowWin est)
Log Kaw used: -3.496 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.826
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1724
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0948 (weeks )
Biowin4 (Primary Survey Model) : 4.0265 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7671
Biowin6 (MITI Non-Linear Model): 0.8576
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3328
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.201 Pa (0.00151 mm Hg)
Log Koa (Koawin est ): 7.826
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-005
Octanol/air (Koa) model: 1.64E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000538
Mackay model : 0.00119
Octanol/air (Koa) model: 0.00131
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.5482 E-12 cm3/molecule-sec
Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.397 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec
Half-Life = 0.525 Days (at 7E11 mol/cm3)
Half-Life = 12.593 Hrs
Fraction sorbed to airborne particulates (phi):
0.000864 (Junge-Pankow, Mackay avg)
0.00131 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 682.1 L/kg (MCI method)
Log Koc: 2.834 (MCI method)
Koc : 1233 L/kg (Kow method)
Log Koc: 3.091 (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 = 2.524 (BCF = 334 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2971 days (HL = 1.982 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.781 (BCF = 603.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.782 (BAF = 605.9)
log Kow used: 4.33 (estimated)
Volatilization from Water:
Henry LC: 1.02E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 83.09 hours (3.462 days)
Half-Life from Model Lake : 1026 hours (42.74 days)
Removal In Wastewater Treatment:
Total removal: 47.10 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 46.35 percent
Total to Air: 0.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.361 3.47 1000
Water 24.5 360 1000
Soil 74.5 720 1000
Sediment 0.625 3.24e+003 0
Persistence Time: 456 hr