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CAS Number: 6071-25-6
SMILES : O=C(OCC)CC(O)CCCCCCC
CHEM :
MOL FOR: C12 H24 O3
MOL WT : 216.32
------------------------------ 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) = 3.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000121 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0162 (Modified Grain method)
Subcooled liquid VP: 0.000201 mm Hg (25 deg C, Mod-Grain method)
: 0.0268 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 193.5
log Kow used: 3.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 196.83 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.21E-008 atm-m3/mole (8.32E-003 Pa-m3/mole)
Group Method: 4.77E-008 atm-m3/mole (4.83E-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: 1.780E-007 atm-m3/mole (1.803E-002 Pa-m3/mole)
VP: 0.000121 mm Hg (source: MPBPVP)
WS: 194 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.25 (KowWin est)
Log Kaw used: -5.474 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.724
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0859
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3196 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1631 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9189
Biowin6 (MITI Non-Linear Model): 0.9571
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7059
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): 0.0268 Pa (0.000201 mm Hg)
Log Koa (Koawin est ): 8.724
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000112
Octanol/air (Koa) model: 0.00013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00403
Mackay model : 0.00888
Octanol/air (Koa) model: 0.0103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.8117 E-12 cm3/molecule-sec
Half-Life = 0.514 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.167 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00645 (Junge-Pankow, Mackay avg)
0.0103 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 54.86 L/kg (MCI method)
Log Koc: 1.739 (MCI method)
Koc : 176.1 L/kg (Kow method)
Log Koc: 2.246 (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 = 1.814 (BCF = 65.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3870 days (HL = 0.04102 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.209 (BCF = 16.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.209 (BAF = 16.19)
log Kow used: 3.25 (estimated)
Volatilization from Water:
Henry LC: 4.77E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.805E+004 hours (752.3 days)
Half-Life from Model Lake : 1.971E+005 hours (8212 days)
Removal In Wastewater Treatment:
Total removal: 8.48 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.33 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 0.806 12.3 1000
Water 25.7 208 1000
Soil 73.4 416 1000
Sediment 0.0941 1.87e+003 0
Persistence Time: 348 hr