SMILES : OCC=CC=CCCCC
CHEM : 2,4-Nonadien-1-ol
CAS NUM: 062488-56-6
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
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 v0.99h):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.59E-005 atm-m3/mole
Group Method: 7.22E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.010E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -2.975 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.845
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 ): 5.845
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.29E-006
Octanol/air (Koa) model: 1.72E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.28E-005
Mackay model : 0.000183
Octanol/air (Koa) model: 1.37E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 149.2870 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.860 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.000133 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 52.14
Log Koc: 1.717
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.507 (BCF = 32.15)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 2.59E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 43.61 hours (1.817 days)
Half-Life from Model Lake : 404.5 hours (16.85 days)
Removal In Wastewater Treatment:
Total removal: 6.05 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.57 percent
Total to Air: 1.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.108 0.573 1000
Water 27.6 208 1000
Soil 72 416 1000
Sediment 0.283 1.87e+003 0
Persistence Time: 269 hr