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CAS Number: 94089-21-1
SMILES : CC1COC(O1)C=CCCC
CHEM : 1,3-Dioxolane, 4-methyl-2-(1-pentenyl)-, (E)-
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ 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) = 2.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 203.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.428 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 57.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 808.4
log Kow used: 2.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2587.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.07E-004 atm-m3/mole (1.09E+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: 1.088E-004 atm-m3/mole (1.103E+001 Pa-m3/mole)
VP: 0.428 mm Hg (source: MPBPVP)
WS: 808 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.28 (KowWin est)
Log Kaw used: -2.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.639
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0869
Biowin2 (Non-Linear Model) : 0.0144
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1349 (weeks )
Biowin4 (Primary Survey Model) : 3.8719 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4070
Biowin6 (MITI Non-Linear Model): 0.2199
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2915
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): 52.7 Pa (0.395 mm Hg)
Log Koa (Koawin est ): 4.639
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.7E-008
Octanol/air (Koa) model: 1.07E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.06E-006
Mackay model : 4.56E-006
Octanol/air (Koa) model: 8.55E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 77.3772 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 84.9772 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.659 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.31E-006 (Junge-Pankow, Mackay avg)
8.55E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 42.94 L/kg (MCI method)
Log Koc: 1.633 (MCI method)
Koc : 101.2 L/kg (Kow method)
Log Koc: 2.005 (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 = 1.170 (BCF = 14.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3924 days (HL = 0.4051 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.257 (BCF = 18.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.257 (BAF = 18.07)
log Kow used: 2.28 (estimated)
Volatilization from Water:
Henry LC: 0.000107 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.115 hours
Half-Life from Model Lake : 193.3 hours (8.055 days)
Removal In Wastewater Treatment:
Total removal: 7.65 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.41 percent
Total to Air: 5.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.278 1.29 1000
Water 31.5 360 1000
Soil 68.1 720 1000
Sediment 0.114 3.24e+003 0
Persistence Time: 323 hr