Hexyl acrylate C9H16O2 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) = 3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 189.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): -22.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.613 (Mean VP of Antoine & Grain methods)
 MP (exp database): -45 deg C
 BP (exp database): 88-90 @ 24 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 136.1
 log Kow used: 3.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 147.53 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.81E-004 atm-m3/mole
 Group Method: 2.50E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.259E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.18 (KowWin est)
 Log Kaw used: -1.808 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.988
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9558
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2925 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1204 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8572
 Biowin6 (MITI Non-Linear Model): 0.9379
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5200
 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): 74.4 Pa (0.558 mm Hg)
 Log Koa (Koawin est ): 4.988
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.03E-008 
 Octanol/air (Koa) model: 2.39E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.46E-006 
 Mackay model : 3.23E-006 
 Octanol/air (Koa) model: 1.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.5984 E-12 cm3/molecule-sec
 Half-Life = 0.644 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.733 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.34E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 137.1
 Log Koc: 2.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.071E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.061 years 
 Kb Half-Life at pH 7: 10.607 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.751 (BCF = 56.38)
 log Kow used: 3.18 (estimated)

 Volatilization from Water:
 Henry LC: 0.00025 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.203 hours
 Half-Life from Model Lake : 150.7 hours (6.277 days)

 Removal In Wastewater Treatment:
 Total removal: 17.05 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 7.00 percent
 Total to Air: 9.92 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.75 14.1 1000 
 Water 23.3 208 1000 
 Soil 73.5 416 1000 
 Sediment 0.397 1.87e+003 0 
 Persistence Time: 259 hr