SMILES : O=CC(=CCC(C(=C)C)C1)C1
CHEM : 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-
CAS NUM: 002111-75-3
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 3.34
Log Kow (Exper. database match) = 3.13
Exper. Ref: Griffin,S et al. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 218.82 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0463 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 104.5 @ 10 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 160.7
log Kow used: 3.13 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1310 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.40E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.695E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.13 (exp database)
Log Kaw used: -2.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.372
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9607
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8895 (weeks )
Biowin4 (Primary Survey Model) : 3.8276 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7672
Biowin6 (MITI Non-Linear Model): 0.8345
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3379
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): 5.92 Pa (0.0444 mm Hg)
Log Koa (Koawin est ): 5.372
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.07E-007
Octanol/air (Koa) model: 5.78E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.83E-005
Mackay model : 4.05E-005
Octanol/air (Koa) model: 4.62E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.6057 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.227 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.383000 E-17 cm3/molecule-sec
Half-Life = 0.481 Days (at 7E11 mol/cm3)
Half-Life = 11.542 Hrs
Fraction sorbed to airborne particulates (phi): 2.94E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 161.4
Log Koc: 2.208
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 = 1.710 (BCF = 51.3)
log Kow used: 3.13 (expkow database)
Volatilization from Water:
Henry LC: 0.00014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.27 hours
Half-Life from Model Lake : 172.3 hours (7.18 days)
Removal In Wastewater Treatment:
Total removal: 12.89 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.59 percent
Total to Air: 6.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.292 2.02 1000
Water 21.3 360 1000
Soil 78 720 1000
Sediment 0.454 3.24e+003 0
Persistence Time: 416 hr