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CAS Number: 97231-35-1
SMILES : CC(=CCCC1(CC1C(=O))C)C
CHEM : 2-methyl-2-(4-methylpent-3-enyl)cyclopropane-1-carbaldehyde
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ 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) = 3.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 223.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.11 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 36.54
log Kow used: 3.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 235.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.98E-004 atm-m3/mole (4.03E+001 Pa-m3/mole)
Group Method: 6.58E-005 atm-m3/mole (6.67E+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: 6.586E-004 atm-m3/mole (6.673E+001 Pa-m3/mole)
VP: 0.11 mm Hg (source: MPBPVP)
WS: 36.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.80 (KowWin est)
Log Kaw used: -1.789 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.589
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7691
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6419 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6511 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8349
Biowin6 (MITI Non-Linear Model): 0.8723
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2836
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): 13.7 Pa (0.103 mm Hg)
Log Koa (Koawin est ): 5.589
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-007
Octanol/air (Koa) model: 9.53E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-006
Mackay model : 1.75E-005
Octanol/air (Koa) model: 7.62E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 110.7947 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.158 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.27E-005 (Junge-Pankow, Mackay avg)
7.62E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 80.39 L/kg (MCI method)
Log Koc: 1.905 (MCI method)
Koc : 627.6 L/kg (Kow method)
Log Koc: 2.798 (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 = 2.173 (BCF = 149 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1434 days (HL = 1.391 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.492 (BCF = 310.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.492 (BAF = 310.8)
log Kow used: 3.80 (estimated)
Volatilization from Water:
Henry LC: 6.58E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.79 hours
Half-Life from Model Lake : 247.6 hours (10.32 days)
Removal In Wastewater Treatment:
Total removal: 24.16 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 21.28 percent
Total to Air: 2.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0516 0.501 1000
Water 24.6 900 1000
Soil 75.2 1.8e+003 1000
Sediment 0.142 8.1e+003 0
Persistence Time: 693 hr