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CAS Number: 54323-26-1
SMILES : O=CC1=CC(C(CC1)C)CCC=CC
CHEM : Cyclohexenecarboxaldehyde, (4-methyl-3-pentenyl)-
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 277.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00602 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.802 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.611
log Kow used: 4.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 55.692 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 : 3.29E-004 atm-m3/mole (3.33E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.715E-004 atm-m3/mole (2.751E+001 Pa-m3/mole)
VP: 0.00602 mm Hg (source: MPBPVP)
WS: 5.61 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.60 (KowWin est)
Log Kaw used: -1.871 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.471
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0491
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0949 (weeks )
Biowin4 (Primary Survey Model) : 4.0360 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7340
Biowin6 (MITI Non-Linear Model): 0.7141
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1521
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): 0.84 Pa (0.0063 mm Hg)
Log Koa (Koawin est ): 6.471
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.57E-006
Octanol/air (Koa) model: 7.26E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000129
Mackay model : 0.000286
Octanol/air (Koa) model: 5.81E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 114.1211 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 121.7211 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.125 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.054 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.183000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.183001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.939 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.298 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000207 (Junge-Pankow, Mackay avg)
5.81E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 336.2 L/kg (MCI method)
Log Koc: 2.527 (MCI method)
Koc : 1739 L/kg (Kow method)
Log Koc: 3.240 (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 v3.01):
Log BCF from regression-based method = 2.704 (BCF = 505.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7179 days (HL = 5.223 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.144 (BCF = 1393)
Log BAF Arnot-Gobas method (upper trophic) = 3.165 (BAF = 1462)
log Kow used: 4.60 (estimated)
Volatilization from Water:
Henry LC: 0.000329 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.883 hours
Half-Life from Model Lake : 158.6 hours (6.61 days)
Removal In Wastewater Treatment:
Total removal: 64.13 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 58.70 percent
Total to Air: 4.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.198 1.04 1000
Water 21.3 360 1000
Soil 78.2 720 1000
Sediment 0.303 3.24e+003 0
Persistence Time: 368 hr