SMILES : OC(C=C)CCC
CHEM : 1-Hexen-3-ol
CAS NUM: 004798-44-1
MOL FOR: C6 H12 O1
MOL WT : 100.16
------------------------------ 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) = 1.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 136.94 (Adapted Stein & Brown method)
Melting Pt (deg C): -52.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.28 (Mean VP of Antoine & Grain methods)
BP (exp database): 134 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.584e+004
log Kow used: 1.61 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.52e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 2.52e+004 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12130 mg/L
Wat Sol (Exper. database match) = 25200.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Wat Sol (Exper. database match) = 25200.00
Exper. Ref: BEILSTEIN
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.31E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.729E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.61 (KowWin est)
Log Kaw used: -3.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.881
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8586
Biowin2 (Non-Linear Model) : 0.9373
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1378 (weeks )
Biowin4 (Primary Survey Model) : 3.8327 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6424
Biowin6 (MITI Non-Linear Model): 0.8179
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5548
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): 396 Pa (2.97 mm Hg)
Log Koa (Koawin est ): 4.881
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.58E-009
Octanol/air (Koa) model: 1.87E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.74E-007
Mackay model : 6.06E-007
Octanol/air (Koa) model: 1.49E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.5208 E-12 cm3/molecule-sec
Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.421 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 4.4E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 7.298
Log Koc: 0.863
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 = 0.542 (BCF = 3.485)
log Kow used: 1.61 (estimated)
Volatilization from Water:
Henry LC: 1.31E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 70.02 hours (2.917 days)
Half-Life from Model Lake : 583 hours (24.29 days)
Removal In Wastewater Treatment:
Total removal: 2.72 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.736 5.27 1000
Water 37.1 360 1000
Soil 62.1 720 1000
Sediment 0.094 3.24e+003 0
Persistence Time: 367 hr