(±)-Myrtenol C₁₀H₁₆O 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) = 2.80
 Log Kow (Exper. database match) = 3.22
 Exper. Ref: Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 232.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0137 (Modified Grain method)
 BP (exp database): 221.5 deg C
 Subcooled liquid VP: 0.0182 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 426.9
 log Kow used: 3.22 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 673.21 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 : 6.96E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.428E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.22 (exp database)
 Log Kaw used: -3.546 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.766
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6499
 Biowin2 (Non-Linear Model) : 0.5601
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8106 (weeks )
 Biowin4 (Primary Survey Model) : 3.6041 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6088
 Biowin6 (MITI Non-Linear Model): 0.5609
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2668
 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): 2.43 Pa (0.0182 mm Hg)
 Log Koa (Koawin est ): 6.766
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.24E-006 
 Octanol/air (Koa) model: 1.43E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.47E-005 
 Mackay model : 9.89E-005 
 Octanol/air (Koa) model: 0.000115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 94.0207 E-12 cm3/molecule-sec
 Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.365 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 7.18E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 70.37
 Log Koc: 1.847 

 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 = 1.779 (BCF = 60.17)
 log Kow used: 3.22 (expkow database)

 Volatilization from Water:
 Henry LC: 6.96E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 105.1 hours (4.377 days)
 Half-Life from Model Lake : 1249 hours (52.06 days)

 Removal In Wastewater Treatment:
 Total removal: 8.41 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.90 percent
 Total to Air: 0.36 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0558 0.518 1000 
 Water 24.8 360 1000 
 Soil 74.5 720 1000 
 Sediment 0.63 3.24e+003 0 
 Persistence Time: 455 hr