SMILES : CC(C(=O))C1CCC(O1)(C)C=C
CHEM : 2-(5-ethenyl-5-methyloxolan-2-yl)propanal
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ 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) = 2.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 218.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.141 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1229
log Kow used: 2.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11856 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.39E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.540E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.00 (KowWin est)
Log Kaw used: -5.010 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.010
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4208
Biowin2 (Non-Linear Model) : 0.9339
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6289 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6385 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7127
Biowin6 (MITI Non-Linear Model): 0.7451
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3790
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): 17.5 Pa (0.131 mm Hg)
Log Koa (Koawin est ): 7.010
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-007
Octanol/air (Koa) model: 2.51E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.2E-006
Mackay model : 1.37E-005
Octanol/air (Koa) model: 0.000201
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.6650 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.431 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 9.97E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 13.88
Log Koc: 1.142
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 = 0.840 (BCF = 6.911)
log Kow used: 2.00 (estimated)
Volatilization from Water:
Henry LC: 2.39E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4770 hours (198.7 days)
Half-Life from Model Lake : 3.479E+004 hours (1449 days)
Removal In Wastewater Treatment:
Total removal: 2.26 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.15 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.161 2.81 1000
Water 30.7 900 1000
Soil 69 1.8e+003 1000
Sediment 0.118 8.1e+003 0
Persistence Time: 819 hr