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CAS Num: 005820-89-3
SMILES : OCC=CCCC=CCC
CHEM :
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 2.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 231.61 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0105 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 963.8
log Kow used: 2.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1173.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-005 atm-m3/mole (3.23E+000 Pa-m3/mole)
Group Method: 8.68E-006 atm-m3/mole (8.79E-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: 2.010E-006 atm-m3/mole (2.037E-001 Pa-m3/mole)
VP: 0.0105 mm Hg (source: MPBPVP)
WS: 964 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -2.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.755
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9479
Biowin2 (Non-Linear Model) : 0.9816
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3476 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0439 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6789
Biowin6 (MITI Non-Linear Model): 0.7913
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3814
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): 1.31 Pa (0.00982 mm Hg)
Log Koa (Koawin est ): 5.755
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.29E-006
Octanol/air (Koa) model: 1.4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.28E-005
Mackay model : 0.000183
Octanol/air (Koa) model: 1.12E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.6079 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 134.8079 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.073 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.952 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):
0.000133 (Junge-Pankow, Mackay avg)
1.12E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 69.77 L/kg (MCI method)
Log Koc: 1.844 (MCI method)
Koc : 126.2 L/kg (Kow method)
Log Koc: 2.101 (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 = 1.558 (BCF = 36.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3059 days (HL = 0.4945 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.749 (BCF = 56.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.749 (BAF = 56.1)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 3.19E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 22.94 hours
Half-Life from Model Lake : 349.6 hours (14.57 days)
Removal In Wastewater Treatment:
Total removal: 6.34 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.56 percent
Total to Air: 1.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.148 0.709 1000
Water 30.2 208 1000
Soil 69.5 416 1000
Sediment 0.125 1.87e+003 0
Persistence Time: 255 hr