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CAS Number: 183613-15-2
SMILES : O=C(OCC)CC(O)CCCCCCCCC
CHEM :
MOL FOR: C14 H28 O3
MOL WT : 244.38
------------------------------ 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) = 4.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 322.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.26E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00169 (Modified Grain method)
Subcooled liquid VP: 3.24E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00432 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 19.8
log Kow used: 4.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.751 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-007 atm-m3/mole (1.47E-002 Pa-m3/mole)
Group Method: 9.52E-008 atm-m3/mole (9.64E-003 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: 2.046E-007 atm-m3/mole (2.073E-002 Pa-m3/mole)
VP: 1.26E-005 mm Hg (source: MPBPVP)
WS: 19.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.24 (KowWin est)
Log Kaw used: -5.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.467
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0725
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2576 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1226 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9343
Biowin6 (MITI Non-Linear Model): 0.9591
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7579
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): 0.00432 Pa (3.24E-005 mm Hg)
Log Koa (Koawin est ): 9.467
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000694
Octanol/air (Koa) model: 0.000719
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0245
Mackay model : 0.0526
Octanol/air (Koa) model: 0.0544
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.6378 E-12 cm3/molecule-sec
Half-Life = 0.452 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.430 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0386 (Junge-Pankow, Mackay avg)
0.0544 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 182.2 L/kg (MCI method)
Log Koc: 2.261 (MCI method)
Koc : 621.3 L/kg (Kow method)
Log Koc: 2.793 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec
Kb Half-Life at pH 8: 78.647 days
Kb Half-Life at pH 7: 2.153 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.088 (BCF = 12.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1087 days (HL = 0.07786 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.522 (BCF = 33.29)
Log BAF Arnot-Gobas method (upper trophic) = 1.522 (BAF = 33.29)
log Kow used: 4.24 (estimated)
Volatilization from Water:
Henry LC: 9.52E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9616 hours (400.7 days)
Half-Life from Model Lake : 1.05E+005 hours (4376 days)
Removal In Wastewater Treatment:
Total removal: 42.05 percent
Total biodegradation: 0.41 percent
Total sludge adsorption: 41.63 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 1.01 10.9 1000
Water 25.2 208 1000
Soil 73.6 416 1000
Sediment 0.184 1.87e+003 0
Persistence Time: 326 hr