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CAS Number: 70979-34-9
SMILES : CCC(C)C=CC=O
CHEM :
MOL FOR: C7 H12 O1
MOL WT : 112.17
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 148.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -54.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.39 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 586 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2091
log Kow used: 2.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9292 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-004 atm-m3/mole (1.33E+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: 3.099E-004 atm-m3/mole (3.140E+001 Pa-m3/mole)
VP: 4.39 mm Hg (source: MPBPVP)
WS: 2.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.00 (KowWin est)
Log Kaw used: -2.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.271
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9788
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9736 (weeks )
Biowin4 (Primary Survey Model) : 3.8825 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8018
Biowin6 (MITI Non-Linear Model): 0.9210
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5126
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): 536 Pa (4.02 mm Hg)
Log Koa (Koawin est ): 4.271
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.6E-009
Octanol/air (Koa) model: 4.58E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.02E-007
Mackay model : 4.48E-007
Octanol/air (Koa) model: 3.67E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.9236 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 42.5076 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.215 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.020 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.25E-007 (Junge-Pankow, Mackay avg)
3.67E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.556 L/kg (MCI method)
Log Koc: 0.980 (MCI method)
Koc : 63.4 L/kg (Kow method)
Log Koc: 1.802 (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 = 0.987 (BCF = 9.712 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4423 days (HL = 0.3611 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.013 (BCF = 10.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.013 (BAF = 10.31)
log Kow used: 2.00 (estimated)
Volatilization from Water:
Henry LC: 0.000131 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.814 hours
Half-Life from Model Lake : 152.2 hours (6.343 days)
Removal In Wastewater Treatment:
Total removal: 8.29 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.04 percent
Total to Air: 6.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.96 6.3 1000
Water 43.4 360 1000
Soil 54.6 720 1000
Sediment 0.0968 3.24e+003 0
Persistence Time: 241 hr