2,2-Dimethylpentanedioic acid C7H12O4 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) = 0.61
 Log Kow (Exper. database match) = 0.67
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 310.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 105.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000314 (Modified Grain method)
 MP (exp database): 83-85 deg C
 Subcooled liquid VP: 0.00113 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): 4.543e+004
 log Kow used: 0.67 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 33124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.27E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.457E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.67 (exp database)
 Log Kaw used: -9.285 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.955
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6327
 Biowin2 (Non-Linear Model) : 0.5738
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3623 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2343 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7652
 Biowin6 (MITI Non-Linear Model): 0.8127
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7682
 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): 0.151 Pa (0.00113 mm Hg)
 Log Koa (Koawin est ): 9.955
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.99E-005 
 Octanol/air (Koa) model: 0.00221 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000719 
 Mackay model : 0.00159 
 Octanol/air (Koa) model: 0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.6492 E-12 cm3/molecule-sec
 Half-Life = 2.931 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 35.172 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 28.6
 Log Koc: 1.456 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.67 (expkow database)

 Volatilization from Water:
 Henry LC: 1.27E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.834E+007 hours (2.431E+006 days)
 Half-Life from Model Lake : 6.365E+008 hours (2.652E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00044 70.3 1000 
 Water 32.7 208 1000 
 Soil 67.3 416 1000 
 Sediment 0.0589 1.87e+003 0 
 Persistence Time: 394 hr