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CAS Number: 14543-49-8
SMILES : O(CC=CCCCC=C)C
CHEM :
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 170.40 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 274 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 169.5
log Kow used: 3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 425.22 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 : 4.11E-003 atm-m3/mole (4.16E+002 Pa-m3/mole)
Group Method: 1.02E-003 atm-m3/mole (1.03E+002 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: 2.232E-003 atm-m3/mole (2.261E+002 Pa-m3/mole)
VP: 2.05 mm Hg (source: MPBPVP)
WS: 170 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -0.775 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.925
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3334
Biowin2 (Non-Linear Model) : 0.0823
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8806 (weeks )
Biowin4 (Primary Survey Model) : 3.6357 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5255
Biowin6 (MITI Non-Linear Model): 0.5623
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2356
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): 251 Pa (1.88 mm Hg)
Log Koa (Koawin est ): 3.925
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E-008
Octanol/air (Koa) model: 2.07E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.32E-007
Mackay model : 9.57E-007
Octanol/air (Koa) model: 1.65E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.9377 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 100.5377 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.381 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.277 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.95E-007 (Junge-Pankow, Mackay avg)
1.65E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 195 L/kg (MCI method)
Log Koc: 2.290 (MCI method)
Koc : 377.5 L/kg (Kow method)
Log Koc: 2.577 (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 = 1.748 (BCF = 55.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1147 days (HL = 0.768 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.010 (BCF = 102.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.010 (BAF = 102.3)
log Kow used: 3.15 (estimated)
Volatilization from Water:
Henry LC: 0.00102 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.888 hours
Half-Life from Model Lake : 119.9 hours (4.995 days)
Removal In Wastewater Treatment:
Total removal: 34.20 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 5.97 percent
Total to Air: 28.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.403 1.14 1000
Water 27.7 360 1000
Soil 71.7 720 1000
Sediment 0.259 3.24e+003 0
Persistence Time: 251 hr