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CAS Number: 56519-71-2
SMILES : O=C(OCCCOC(=O)CCCCCCC)CCCCCCC
CHEM : 1,3-PROPANEDIOL DIOCTANOATE
MOL FOR: C19 H36 O4
MOL WT : 328.50
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 358.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.34E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0111 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01328
log Kow used: 6.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.016574 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.20E-005 atm-m3/mole (2.23E+000 Pa-m3/mole)
Group Method: 5.23E-006 atm-m3/mole (5.30E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.714E-003 atm-m3/mole (2.750E+002 Pa-m3/mole)
VP: 8.34E-005 mm Hg (source: MPBPVP)
WS: 0.0133 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.79 (KowWin est)
Log Kaw used: -3.046 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.836
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1564
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3503 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3699 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1644
Biowin6 (MITI Non-Linear Model): 0.9881
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7750
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): 0.0111 Pa (8.34E-005 mm Hg)
Log Koa (Koawin est ): 9.836
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00027
Octanol/air (Koa) model: 0.00168
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00965
Mackay model : 0.0211
Octanol/air (Koa) model: 0.119
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.7381 E-12 cm3/molecule-sec
Half-Life = 0.542 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.503 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0154 (Junge-Pankow, Mackay avg)
0.119 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7006 L/kg (MCI method)
Log Koc: 3.845 (MCI method)
Koc : 3.545E+004 L/kg (Kow method)
Log Koc: 4.550 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.063E-001 L/mol-sec
Kb Half-Life at pH 8: 75.431 days
Kb Half-Life at pH 7: 2.065 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.772 (BCF = 591.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8927 days (HL = 0.128 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.388 (BCF = 24.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.390 (BAF = 24.56)
log Kow used: 6.79 (estimated)
Volatilization from Water:
Henry LC: 5.23E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 204.7 hours (8.531 days)
Half-Life from Model Lake : 2386 hours (99.4 days)
Removal In Wastewater Treatment:
Total removal: 93.73 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.95 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 1.79 13 1000
Water 26.2 208 1000
Soil 69.4 416 1000
Sediment 2.69 1.87e+003 0
Persistence Time: 292 hr