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CAS Number: 68227-52-1
SMILES : O=C(OCCC(O)CCCCCC)C(C)C
CHEM : Propanoic acid, 2-methyl-, 3-hydroxynonyl ester
MOL FOR: C13 H26 O3
MOL WT : 230.35
------------------------------ 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) = 3.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 299.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.33E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0111 (Modified Grain method)
Subcooled liquid VP: 0.000138 mm Hg (25 deg C, Mod-Grain method)
: 0.0183 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 71.66
log Kow used: 3.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 102 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-007 atm-m3/mole (1.10E-002 Pa-m3/mole)
Group Method: 1.04E-007 atm-m3/mole (1.06E-002 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: 3.523E-007 atm-m3/mole (3.570E-002 Pa-m3/mole)
VP: 8.33E-005 mm Hg (source: MPBPVP)
WS: 71.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.67 (KowWin est)
Log Kaw used: -5.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.021
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0792
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2886 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1429 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7775
Biowin6 (MITI Non-Linear Model): 0.8995
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4345
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): 0.0184 Pa (0.000138 mm Hg)
Log Koa (Koawin est ): 9.021
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000163
Octanol/air (Koa) model: 0.000258
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00585
Mackay model : 0.0129
Octanol/air (Koa) model: 0.0202
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.5680 E-12 cm3/molecule-sec
Half-Life = 0.496 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.951 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00937 (Junge-Pankow, Mackay avg)
0.0202 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 85.81 L/kg (MCI method)
Log Koc: 1.934 (MCI method)
Koc : 300.6 L/kg (Kow method)
Log Koc: 2.478 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.709E-002 L/mol-sec
Kb Half-Life at pH 8: 216.263 days
Kb Half-Life at pH 7: 5.921 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.090 (BCF = 123 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2649 days (HL = 0.05434 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.355 (BCF = 22.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.355 (BAF = 22.64)
log Kow used: 3.67 (estimated)
Volatilization from Water:
Henry LC: 1.04E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8546 hours (356.1 days)
Half-Life from Model Lake : 9.335E+004 hours (3890 days)
Removal In Wastewater Treatment:
Total removal: 17.52 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.29 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 1.12 11.9 1000
Water 26.5 208 1000
Soil 72.3 416 1000
Sediment 0.122 1.87e+003 0
Persistence Time: 321 hr