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CAS Number: 79925-77-2
SMILES : CCCC=CCCC(C)O
CHEM : (5Z)-non-5-en-2-ol
MOL FOR: C9 H18 O1
MOL WT : 142.24
------------------------------ 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) = 3.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 208.19 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0449 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.98 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 715.6
log Kow used: 3.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 901.87 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.62E-005 atm-m3/mole (3.67E+000 Pa-m3/mole)
Group Method: 2.39E-005 atm-m3/mole (2.42E+000 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: 1.174E-005 atm-m3/mole (1.190E+000 Pa-m3/mole)
VP: 0.0449 mm Hg (source: MPBPVP)
WS: 716 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.01 (KowWin est)
Log Kaw used: -2.830 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.840
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9470
Biowin2 (Non-Linear Model) : 0.9811
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3431 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0410 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6103
Biowin6 (MITI Non-Linear Model): 0.7572
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2830
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): 5.41 Pa (0.0406 mm Hg)
Log Koa (Koawin est ): 5.840
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.54E-007
Octanol/air (Koa) model: 1.7E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2E-005
Mackay model : 4.43E-005
Octanol/air (Koa) model: 1.36E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.0858 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 77.6858 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.831 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.652 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):
3.22E-005 (Junge-Pankow, Mackay avg)
1.36E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 58.68 L/kg (MCI method)
Log Koc: 1.769 (MCI method)
Koc : 150.9 L/kg (Kow method)
Log Koc: 2.179 (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 = 1.652 (BCF = 44.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4114 days (HL = 0.3878 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.807 (BCF = 64.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.807 (BAF = 64.07)
log Kow used: 3.01 (estimated)
Volatilization from Water:
Henry LC: 3.62E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 20.51 hours
Half-Life from Model Lake : 323.7 hours (13.49 days)
Removal In Wastewater Treatment:
Total removal: 7.56 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.59 percent
Total to Air: 1.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.286 1.34 1000
Water 30.7 208 1000
Soil 68.9 416 1000
Sediment 0.116 1.87e+003 0
Persistence Time: 251 hr