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CAS Number: 30899-62-8
SMILES : O=C(OC(COC(=O)CCCCCCCCCCC)COC(=O)C)C
CHEM : Dodecanoic acid, ester with 1,2,3-propanetriol diacetate
MOL FOR: C19 H34 O6
MOL WT : 358.48
------------------------------ 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) = 5.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 377.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.7E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0036 (Modified Grain method)
Subcooled liquid VP: 2.9E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00386 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1725
log Kow used: 5.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.39297 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.98E-008 atm-m3/mole (3.02E-003 Pa-m3/mole)
Group Method: 1.62E-009 atm-m3/mole (1.64E-004 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: 7.383E-005 atm-m3/mole (7.481E+000 Pa-m3/mole)
VP: 2.7E-005 mm Hg (source: MPBPVP)
WS: 0.172 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.27 (KowWin est)
Log Kaw used: -5.914 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.184
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2079
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1259 (weeks )
Biowin4 (Primary Survey Model) : 4.2865 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2204
Biowin6 (MITI Non-Linear Model): 0.9903
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9412
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): 0.00387 Pa (2.9E-005 mm Hg)
Log Koa (Koawin est ): 11.184
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000776
Octanol/air (Koa) model: 0.0375
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0273
Mackay model : 0.0584
Octanol/air (Koa) model: 0.75
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.4332 E-12 cm3/molecule-sec
Half-Life = 0.499 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.988 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0429 (Junge-Pankow, Mackay avg)
0.75 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.723E+004 L/kg (MCI method)
Log Koc: 4.236 (MCI method)
Koc : 5116 L/kg (Kow method)
Log Koc: 3.709 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.161E-001 L/mol-sec
Kb Half-Life at pH 8: 19.280 days
Kb Half-Life at pH 7: 192.801 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.772 (BCF = 59.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2485 days (HL = 0.005642 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.089 (BCF = 12.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.089 (BAF = 12.28)
log Kow used: 5.27 (estimated)
Volatilization from Water:
Henry LC: 1.62E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.843E+005 hours (2.851E+004 days)
Half-Life from Model Lake : 7.465E+006 hours (3.11E+005 days)
Removal In Wastewater Treatment:
Total removal: 84.60 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.87 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 0.0263 12 1000
Water 14.6 360 1000
Soil 78.1 720 1000
Sediment 7.28 3.24e+003 0
Persistence Time: 824 hr