1-Hexen-3-ol C6H12O structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 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: 45.75 hours (1.906 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