(2-cis,6-trans)-farnesol C15H26O 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) = 5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 319.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 3.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.94E-005 (Modified Grain method)
 MP (exp database): < 25 deg C
 BP (exp database): 111 @ 0.35 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.287
 log Kow used: 5.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.958 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 : 2.52E-004 atm-m3/mole
 Group Method: 1.73E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.957E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.77 (KowWin est)
 Log Kaw used: -1.987 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.757
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8004
 Biowin2 (Non-Linear Model) : 0.7249
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8677 (weeks )
 Biowin4 (Primary Survey Model) : 3.6564 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4790
 Biowin6 (MITI Non-Linear Model): 0.3591
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5599
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00525 Pa (3.94E-005 mm Hg)
 Log Koa (Koawin est ): 7.757
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000571 
 Octanol/air (Koa) model: 1.4E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0202 
 Mackay model : 0.0437 
 Octanol/air (Koa) model: 0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 269.2483 E-12 cm3/molecule-sec
 Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.602 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
 Half-Life = 0.009 Days (at 7E11 mol/cm3)
 Half-Life = 12.793 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0319 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1327
 Log Koc: 3.123 

 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 = 3.740 (BCF = 5500)
 log Kow used: 5.77 (estimated)

 Volatilization from Water:
 Henry LC: 0.000252 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.986 hours
 Half-Life from Model Lake : 179.4 hours (7.476 days)

 Removal In Wastewater Treatment:
 Total removal: 90.96 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 89.80 percent
 Total to Air: 0.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0131 0.174 1000 
 Water 8.8 360 1000 
 Soil 46 720 1000 
 Sediment 45.1 3.24e+003 0 
 Persistence Time: 752 hr