Allocimene A C10H16 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) = 4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 172.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): -63.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.911 (Mean VP of Antoine & Grain methods)
 MP (exp database): -20.6 deg C
 BP (exp database): 188 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.348
 log Kow used: 4.72 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 81.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.93E-001 atm-m3/mole
 Group Method: 3.79E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.955E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.72 (KowWin est)
 Log Kaw used: 1.385 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.335
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6827
 Biowin2 (Non-Linear Model) : 0.7454
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8981 (weeks )
 Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3332
 Biowin6 (MITI Non-Linear Model): 0.2287
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2237
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.0757
 BioHC Half-Life (days) : 1.1904

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 111 Pa (0.833 mm Hg)
 Log Koa (Koawin est ): 3.335
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.7E-008 
 Octanol/air (Koa) model: 5.31E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.76E-007 
 Mackay model : 2.16E-006 
 Octanol/air (Koa) model: 4.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 235.9090 E-12 cm3/molecule-sec
 Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.544 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 41.616249 E-17 cm3/molecule-sec
 Half-Life = 0.028 Days (at 7E11 mol/cm3)
 Half-Life = 39.654 Min
 Fraction sorbed to airborne particulates (phi): 1.57E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1269
 Log Koc: 3.103 

 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 = 2.934 (BCF = 859.5)
 log Kow used: 4.72 (estimated)

 Volatilization from Water:
 Henry LC: 0.0379 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.209 hours
 Half-Life from Model Lake : 111.1 hours (4.628 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.80 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 43.75 percent
 Total to Air: 51.87 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0907 0.411 1000 
 Water 16.8 360 1000 
 Soil 72.7 720 1000 
 Sediment 10.4 3.24e+003 0 
 Persistence Time: 363 hr