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CAS Number: 62237-90-5
SMILES : CC=CCC=CCO
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) = 1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 192.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.112 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 15 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8513
log Kow used: 1.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11133 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.81E-005 atm-m3/mole (1.83E+000 Pa-m3/mole)
Group Method: 3.62E-006 atm-m3/mole (3.67E-001 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: 1.942E-006 atm-m3/mole (1.968E-001 Pa-m3/mole)
VP: 0.112 mm Hg (source: MPBPVP)
WS: 8.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.88 (KowWin est)
Log Kaw used: -3.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.011
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9613
Biowin2 (Non-Linear Model) : 0.9876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4096 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0844 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6636
Biowin6 (MITI Non-Linear Model): 0.7831
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3294
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): 13.5 Pa (0.101 mm Hg)
Log Koa (Koawin est ): 5.011
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-007
Octanol/air (Koa) model: 2.52E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.05E-006
Mackay model : 1.78E-005
Octanol/air (Koa) model: 2.01E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.2790 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 132.4790 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.094 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.969 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.29E-005 (Junge-Pankow, Mackay avg)
2.01E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.01 L/kg (MCI method)
Log Koc: 1.322 (MCI method)
Koc : 35.77 L/kg (Kow method)
Log Koc: 1.554 (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 = 0.910 (BCF = 8.133 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5842 days (HL = 0.2605 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.898 (BCF = 7.899)
Log BAF Arnot-Gobas method (upper trophic) = 0.898 (BAF = 7.899)
log Kow used: 1.88 (estimated)
Volatilization from Water:
Henry LC: 1.81E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 35.34 hours (1.472 days)
Half-Life from Model Lake : 474.3 hours (19.76 days)
Removal In Wastewater Treatment:
Total removal: 3.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.04 percent
Total to Air: 0.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.156 0.713 1000
Water 35.1 208 1000
Soil 64.7 416 1000
Sediment 0.0878 1.87e+003 0
Persistence Time: 242 hr