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CAS Number: 57197-36-1
SMILES : O(CCC1)C(O1)(C)CCC(=O)OCC
CHEM : 1,3-DIOXANE-2-PROPANOIC ACID, 2-METHYL-, ETHYL ESTER
MOL FOR: C10 H18 O4
MOL WT : 202.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 255.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0128 (Modified Grain method)
VP (Pa, 25 deg C) : 1.71 (Modified Grain method)
Subcooled liquid VP: 0.0198 mm Hg (25 deg C, Mod-Grain method)
: 2.65 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 479
log Kow used: 2.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4332.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.19E-007 atm-m3/mole (2.22E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.111E-006 atm-m3/mole (7.206E-001 Pa-m3/mole)
VP: 0.0128 mm Hg (source: MPBPVP)
WS: 479 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.28 (KowWin est)
Log Kaw used: -5.048 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.328
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0532
Biowin2 (Non-Linear Model) : 0.0125
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6630 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6120 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7330
Biowin6 (MITI Non-Linear Model): 0.7949
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2820
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.64 Pa (0.0198 mm Hg)
Log Koa (Koawin est ): 7.328
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-006
Octanol/air (Koa) model: 5.22E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.1E-005
Mackay model : 9.09E-005
Octanol/air (Koa) model: 0.000418
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.4917 E-12 cm3/molecule-sec
Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.707 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.6E-005 (Junge-Pankow, Mackay avg)
0.000418 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.77 L/kg (MCI method)
Log Koc: 1.032 (MCI method)
Koc : 86.98 L/kg (Kow method)
Log Koc: 1.939 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec
Kb Half-Life at pH 8: 128.021 days
Kb Half-Life at pH 7: 3.505 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.173 (BCF = 14.89 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6081 days (HL = 0.02465 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.783 (BCF = 6.073)
Log BAF Arnot-Gobas method (upper trophic) = 0.783 (BAF = 6.073)
log Kow used: 2.28 (estimated)
Volatilization from Water:
Henry LC: 2.19E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3803 hours (158.5 days)
Half-Life from Model Lake : 4.161E+004 hours (1734 days)
Removal In Wastewater Treatment:
Total removal: 2.62 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.50 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.607 11.4 1000
Water 41.2 900 1000
Soil 58.1 1.8e+003 1000
Sediment 0.0999 8.1e+003 0
Persistence Time: 723 hr