SMILES : COC(C=Cc1ccc(cc1)CCCCCC)OC
CHEM : Cinnamaldehyde, hexyl-, dimethyl acetal
CAS NUM: 029896-45-5
MOL FOR: C17 H26 O2
MOL WT : 262.40
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 5.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 334.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.99E-005 (Modified Grain method)
Subcooled liquid VP: 0.000308 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.7176
log Kow used: 5.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3861 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.35E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.807E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.21 (KowWin est)
Log Kaw used: -3.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.468
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0910
Biowin2 (Non-Linear Model) : 0.0057
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8255 (weeks )
Biowin4 (Primary Survey Model) : 3.6502 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0722
Biowin6 (MITI Non-Linear Model): 0.0401
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9473
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): 0.0411 Pa (0.000308 mm Hg)
Log Koa (Koawin est ): 8.468
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.31E-005
Octanol/air (Koa) model: 7.21E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00263
Mackay model : 0.00581
Octanol/air (Koa) model: 0.00574
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.4188 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 84.0188 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.528 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 0.00422 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1090
Log Koc: 3.037
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.311 (BCF = 2048)
log Kow used: 5.21 (estimated)
Volatilization from Water:
Henry LC: 1.35E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 110.1 hours (4.588 days)
Half-Life from Model Lake : 920.3 hours (38.34 days)
Removal In Wastewater Treatment:
Total removal: 83.36 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.56 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.144 1.83 1000
Water 15.7 360 1000
Soil 56.3 720 1000
Sediment 27.9 3.24e+003 0
Persistence Time: 616 hr