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CAS Number: 53554-42-0
SMILES : CCCCCC(CCOC(=O)CC)O
CHEM : 3-hydroxyoctyl propanoate
MOL FOR: C11 H22 O3
MOL WT : 202.30
------------------------------ 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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 278.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000404 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0539 (Modified Grain method)
Subcooled liquid VP: 0.000538 mm Hg (25 deg C, Mod-Grain method)
: 0.0718 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 601.4
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 633.87 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.19E-008 atm-m3/mole (6.27E-003 Pa-m3/mole)
Group Method: 3.38E-008 atm-m3/mole (3.42E-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: 1.788E-007 atm-m3/mole (1.812E-002 Pa-m3/mole)
VP: 0.000404 mm Hg (source: MPBPVP)
WS: 601 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -5.597 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.357
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0926
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3506 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1834 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9112
Biowin6 (MITI Non-Linear Model): 0.9561
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6799
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): 0.0717 Pa (0.000538 mm Hg)
Log Koa (Koawin est ): 8.357
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.18E-005
Octanol/air (Koa) model: 5.58E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00151
Mackay model : 0.00333
Octanol/air (Koa) model: 0.00445
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.6758 E-12 cm3/molecule-sec
Half-Life = 0.544 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.523 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00242 (Junge-Pankow, Mackay avg)
0.00445 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.1 L/kg (MCI method)
Log Koc: 1.479 (MCI method)
Koc : 94.34 L/kg (Kow method)
Log Koc: 1.975 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.656E-002 L/mol-sec
Kb Half-Life at pH 8: 92.679 days
Kb Half-Life at pH 7: 2.537 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.490 (BCF = 30.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5261 days (HL = 0.02978 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.006 (BCF = 10.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.006 (BAF = 10.14)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 3.38E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.464E+004 hours (1027 days)
Half-Life from Model Lake : 2.689E+005 hours (1.12E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.10 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.99 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 0.685 13 1000
Water 26.9 208 1000
Soil 72.4 416 1000
Sediment 0.0759 1.87e+003 0
Persistence Time: 357 hr