SMILES : O=C(OCC(OC(=O)c(cccc1)c1)C)c(cccc2)c2
CHEM : 1,2-Propanediol, dibenzoate
CAS NUM: 019224-26-1
MOL FOR: C17 H16 O4
MOL WT : 284.31
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 357.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.88E-005 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.825
log Kow used: 3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.003 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.88E-008 atm-m3/mole
Group Method: 3.30E-009 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.381E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.73 (KowWin est)
Log Kaw used: -5.929 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.659
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2167
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8953 (weeks )
Biowin4 (Primary Survey Model) : 3.9052 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6351
Biowin6 (MITI Non-Linear Model): 0.6815
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4424
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): 0.0118 Pa (8.88E-005 mm Hg)
Log Koa (Koawin est ): 9.659
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000253
Octanol/air (Koa) model: 0.00112
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00907
Mackay model : 0.0199
Octanol/air (Koa) model: 0.0822
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2311 E-12 cm3/molecule-sec
Half-Life = 1.299 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.594 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2573
Log Koc: 3.410
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.106E-001 L/mol-sec
Kb Half-Life at pH 8: 72.517 days
Kb Half-Life at pH 7: 1.985 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.174 (BCF = 149.3)
log Kow used: 3.73 (estimated)
Volatilization from Water:
Henry LC: 3.3E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.487E+005 hours (1.87E+004 days)
Half-Life from Model Lake : 3.264E+006 hours (1.36E+005 days)
Removal In Wastewater Treatment:
Total removal: 19.41 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.17 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 0.0558 31.2 1000
Water 16.1 360 1000
Soil 82.7 720 1000
Sediment 1.15 3.24e+003 0
Persistence Time: 776 hr