glycol diacetate C6H10O4 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) = 0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 144.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -95.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.592 (Mean VP of Antoine & Grain methods)
 MP (exp database): -31 deg C
 BP (exp database): 190 deg C
 VP (exp database): 7.74E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.558e+004
 log Kow used: 0.40 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.78e+005 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 70618 mg/L
 Wat Sol (Exper. database match) = 178000.00
 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 : 5.54E-007 atm-m3/mole
 Group Method: 5.87E-008 atm-m3/mole
 Exper Database: 8.40E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.199E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.40 (KowWin est)
 Log Kaw used: -5.464 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.864
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0263
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1566 (weeks )
 Biowin4 (Primary Survey Model) : 4.0948 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0645
 Biowin6 (MITI Non-Linear Model): 0.9836
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0726
 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): 10.3 Pa (0.0774 mm Hg)
 Log Koa (Koawin est ): 5.864
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.91E-007 
 Octanol/air (Koa) model: 1.79E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.05E-005 
 Mackay model : 2.33E-005 
 Octanol/air (Koa) model: 1.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.7605 E-12 cm3/molecule-sec
 Half-Life = 2.844 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 34.131 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.69E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.264E-001 L/mol-sec
 Kb Half-Life at pH 8: 15.239 days 
 Kb Half-Life at pH 7: 152.388 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.40 (estimated)

 Volatilization from Water:
 Henry LC: 8.4E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8427 hours (351.1 days)
 Half-Life from Model Lake : 9.203E+004 hours (3835 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.42 68.3 1000 
 Water 40.1 360 1000 
 Soil 58.4 720 1000 
 Sediment 0.075 3.24e+003 0 
 Persistence Time: 495 hr