phenpromethamine C10H15N 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) = 2.22
 Log Kow (Exper. database match) = 2.28
 Exper. Ref: Duncan,JD et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 215.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 2.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.248 (Mean VP of Antoine & Grain methods)
 MP (exp database): < 25 deg C
 BP (exp database): 207.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8796
 log Kow used: 2.28 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.2e+004 mg/L (25 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4280 mg/L
 Wat Sol (Exper. database match) = 12000.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.37E-006 atm-m3/mole
 Group Method: 6.29E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.537E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.28 (exp database)
 Log Kaw used: -4.014 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.294
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0131
 Biowin2 (Non-Linear Model) : 0.9876
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8410 (weeks )
 Biowin4 (Primary Survey Model) : 3.6121 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3830
 Biowin6 (MITI Non-Linear Model): 0.3239
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5399
 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): 30.4 Pa (0.228 mm Hg)
 Log Koa (Koawin est ): 6.294
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.87E-008 
 Octanol/air (Koa) model: 4.83E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.56E-006 
 Mackay model : 7.89E-006 
 Octanol/air (Koa) model: 3.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 82.1283 E-12 cm3/molecule-sec
 Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.563 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.73E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1644
 Log Koc: 3.216 

 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 = 1.056 (BCF = 11.37)
 log Kow used: 2.28 (expkow database)

 Volatilization from Water:
 Henry LC: 6.29E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1138 hours (47.43 days)
 Half-Life from Model Lake : 1.252E+004 hours (521.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.64 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.50 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.33 3.12 1000 
 Water 28.9 360 1000 
 Soil 70.6 720 1000 
 Sediment 0.145 3.24e+003 0 
 Persistence Time: 436 hr