UNII:255L4HTY2B C7H12O 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) = 1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 170.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): -21.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.14 (Mean VP of Antoine & Grain methods)
 BP (exp database): 169.5 deg C
 VP (exp database): 1.50E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5142
 log Kow used: 1.54 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1500 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Water Sol (Exper. database match) = 2.15e+004 mg/L (20 deg C)
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 15228 mg/L
 Wat Sol (Exper. database match) = 1500.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Wat Sol (Exper. database match) = 21500.00
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.79E-005 atm-m3/mole
 Group Method: 2.18E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.142E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.54 (KowWin est)
 Log Kaw used: -2.557 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.097
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7010
 Biowin2 (Non-Linear Model) : 0.7237
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9288 (weeks )
 Biowin4 (Primary Survey Model) : 3.6637 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5879
 Biowin6 (MITI Non-Linear Model): 0.7225
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0760
 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): 200 Pa (1.5 mm Hg)
 Log Koa (Koawin est ): 4.097
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.5E-008 
 Octanol/air (Koa) model: 3.07E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.42E-007 
 Mackay model : 1.2E-006 
 Octanol/air (Koa) model: 2.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.0901 E-12 cm3/molecule-sec
 Half-Life = 0.626 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.510 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.71E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 24.54
 Log Koc: 1.390 

 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 = 0.488 (BCF = 3.08)
 log Kow used: 1.54 (estimated)

 Volatilization from Water:
 Henry LC: 2.18E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 29.53 hours (1.23 days)
 Half-Life from Model Lake : 410.9 hours (17.12 days)

 Removal In Wastewater Treatment:
 Total removal: 3.16 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 percent
 Total to Air: 1.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.02 15 1000 
 Water 37.8 360 1000 
 Soil 60.1 720 1000 
 Sediment 0.0918 3.24e+003 0 
 Persistence Time: 355 hr