Dipropyl phthalate C14H18O4 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) = 3.63
 Log Kow (Exper. database match) = 3.27
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 311.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 18.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000767 (Modified Grain method)
 BP (exp database): 317.5 deg C
 VP (exp database): 1.32E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 37.99
 log Kow used: 3.27 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 108 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 68.368 mg/L
 Wat Sol (Exper. database match) = 108.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.95E-007 atm-m3/mole
 Group Method: 2.23E-007 atm-m3/mole
 Exper Database: 4.03E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.649E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.27 (exp database)
 Log Kaw used: -4.783 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.053
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9767
 Biowin2 (Non-Linear Model) : 0.9995
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9265 (weeks )
 Biowin4 (Primary Survey Model) : 3.9445 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8863
 Biowin6 (MITI Non-Linear Model): 0.9191
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7429
 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): 0.0176 Pa (0.000132 mm Hg)
 Log Koa (Koawin est ): 8.053
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00017 
 Octanol/air (Koa) model: 2.77E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00612 
 Mackay model : 0.0135 
 Octanol/air (Koa) model: 0.00221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.4509 E-12 cm3/molecule-sec
 Half-Life = 1.658 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.897 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 429.1
 Log Koc: 2.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.408E-002 L/mol-sec
 Kb Half-Life at pH 8: 125.185 days 
 Kb Half-Life at pH 7: 3.427 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.818 (BCF = 65.75)
 log Kow used: 3.27 (expkow database)

 Volatilization from Water:
 Henry LC: 4.03E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2300 hours (95.84 days)
 Half-Life from Model Lake : 2.522E+004 hours (1051 days)

 Removal In Wastewater Treatment:
 Total removal: 8.78 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 8.61 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.82 39.8 1000 
 Water 22.4 360 1000 
 Soil 75.2 720 1000 
 Sediment 0.627 3.24e+003 0 
 Persistence Time: 532 hr