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CAS Number: 37677-14-8
SMILES : O=CC(CCC(=C1)CCC=C(C)C)C1
CHEM : 3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-pentenyl)-
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 278.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00587 (Modified Grain method)
VP (Pa, 25 deg C) : 0.783 (Modified Grain method)
Subcooled liquid VP: 0.00621 mm Hg (25 deg C, Mod-Grain method)
: 0.828 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.348
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 87.796 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.28E-004 atm-m3/mole (7.37E+001 Pa-m3/mole)
Group Method: 3.62E-005 atm-m3/mole (3.67E+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: 3.416E-004 atm-m3/mole (3.461E+001 Pa-m3/mole)
VP: 0.00587 mm Hg (source: MPBPVP)
WS: 4.35 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: -1.526 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.256
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9406
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7965 (weeks )
Biowin4 (Primary Survey Model) : 3.7669 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7351
Biowin6 (MITI Non-Linear Model): 0.7778
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3838
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): 0.828 Pa (0.00621 mm Hg)
Log Koa (Koawin est ): 6.256
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.62E-006
Octanol/air (Koa) model: 4.43E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000131
Mackay model : 0.00029
Octanol/air (Koa) model: 3.54E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 208.6027 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.615 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00021 (Junge-Pankow, Mackay avg)
3.54E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 314.8 L/kg (MCI method)
Log Koc: 2.498 (MCI method)
Koc : 2052 L/kg (Kow method)
Log Koc: 3.312 (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 = 2.790 (BCF = 616.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7085 days (HL = 5.111 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.175 (BCF = 1495)
Log BAF Arnot-Gobas method (upper trophic) = 3.202 (BAF = 1591)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 3.62E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 23.84 hours
Half-Life from Model Lake : 376.4 hours (15.68 days)
Removal In Wastewater Treatment:
Total removal: 67.65 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 66.48 percent
Total to Air: 0.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0316 0.254 1000
Water 24.4 360 1000
Soil 75.3 720 1000
Sediment 0.329 3.24e+003 0
Persistence Time: 434 hr