(±)-Epichlorohydrin C3H5ClO 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) = 0.63
 Log Kow (Exper. database match) = 0.45
 Exper. Ref: Deneer,JW et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 99.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): -65.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 17.9 (Mean VP of Antoine & Grain methods)
 MP (exp database): -26 deg C
 BP (exp database): 117 deg C
 VP (exp database): 1.64E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.063e+004
 log Kow used: 0.45 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6.59e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 64047 mg/L
 Wat Sol (Exper. database match) = 65900.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.62E-005 atm-m3/mole
 Group Method: 2.62E-006 atm-m3/mole
 Exper Database: 3.04E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.304E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.45 (exp database)
 Log Kaw used: -2.906 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.356
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2447
 Biowin2 (Non-Linear Model) : 0.0269
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8129 (weeks )
 Biowin4 (Primary Survey Model) : 3.6039 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5210
 Biowin6 (MITI Non-Linear Model): 0.4121
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5096
 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): 2.19E+003 Pa (16.4 mm Hg)
 Log Koa (Koawin est ): 3.356
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.37E-009 
 Octanol/air (Koa) model: 5.57E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.96E-008 
 Mackay model : 1.1E-007 
 Octanol/air (Koa) model: 4.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5643 E-12 cm3/molecule-sec
 Half-Life = 18.953 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.97E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.491
 Log Koc: 0.652 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 6.321E-004 L/mol-sec
 Ka Half-Life at pH 7: 347.450 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.45 (expkow database)

 Volatilization from Water:
 Henry LC: 3.04E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 19.51 hours
 Half-Life from Model Lake : 293.5 hours (12.23 days)

 Removal In Wastewater Treatment:
 Total removal: 3.47 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 1.64 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 11.6 583 1000 
 Water 43.5 360 1000 
 Soil 44.8 720 1000 
 Sediment 0.0817 3.24e+003 0 
 Persistence Time: 334 hr