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CAS Number: 1197-15-5
SMILES : CC(C)C1=CC=C(CC1)C=O
CHEM : 4-propan-2-ylcyclohexa-1,3-diene-1-carbaldehyde
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.129 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 17.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 124.6
log Kow used: 3.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1742.2 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 : 1.35E-004 atm-m3/mole (1.37E+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: 2.046E-004 atm-m3/mole (2.073E+001 Pa-m3/mole)
VP: 0.129 mm Hg (source: MPBPVP)
WS: 125 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.26 (KowWin est)
Log Kaw used: -2.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.518
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) : 0.6786
Biowin6 (MITI Non-Linear Model): 0.8025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2466
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): 16 Pa (0.12 mm Hg)
Log Koa (Koawin est ): 5.518
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.88E-007
Octanol/air (Koa) model: 8.09E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.77E-006
Mackay model : 1.5E-005
Octanol/air (Koa) model: 6.47E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.8502 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.168 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 35.591396 E-17 cm3/molecule-sec
Half-Life = 0.032 Days (at 7E11 mol/cm3)
Half-Life = 46.366 Min
Fraction sorbed to airborne particulates (phi):
1.09E-005 (Junge-Pankow, Mackay avg)
6.47E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.07 L/kg (MCI method)
Log Koc: 1.725 (MCI method)
Koc : 315.5 L/kg (Kow method)
Log Koc: 2.499 (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 = 1.818 (BCF = 65.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0151 days (HL = 1.035 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.124 (BCF = 133.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.125 (BAF = 133.2)
log Kow used: 3.26 (estimated)
Volatilization from Water:
Henry LC: 0.000135 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.566 hours
Half-Life from Model Lake : 174.4 hours (7.267 days)
Removal In Wastewater Treatment:
Total removal: 14.21 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.20 percent
Total to Air: 5.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.131 0.581 1000
Water 30.3 360 1000
Soil 69.5 720 1000
Sediment 0.121 3.24e+003 0
Persistence Time: 319 hr