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CAS Num: 000112-32-3
SMILES : O=COCCCCCCCC
CHEM : Formic acid, octyl ester
MOL FOR: C9 H18 O2
MOL WT : 158.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 192.71 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.383 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 51.1 (Mean VP of Antoine & Grain methods)
MP (exp database): -39.1 deg C
BP (exp database): 198.8 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 113.8
log Kow used: 3.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 87.879 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.74E-003 atm-m3/mole (1.77E+002 Pa-m3/mole)
Group Method: 2.18E-003 atm-m3/mole (2.21E+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: 7.007E-004 atm-m3/mole (7.100E+001 Pa-m3/mole)
VP: 0.383 mm Hg (source: MPBPVP)
WS: 114 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.26 (KowWin est)
Log Kaw used: -1.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.408
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9548
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2880 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1175 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9314
Biowin6 (MITI Non-Linear Model): 0.9686
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7926
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): 46.7 Pa (0.35 mm Hg)
Log Koa (Koawin est ): 4.408
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.43E-008
Octanol/air (Koa) model: 6.28E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.32E-006
Mackay model : 5.14E-006
Octanol/air (Koa) model: 5.02E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.2195 E-12 cm3/molecule-sec
Half-Life = 1.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.560 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.73E-006 (Junge-Pankow, Mackay avg)
5.02E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 133.4 L/kg (MCI method)
Log Koc: 2.125 (MCI method)
Koc : 459.9 L/kg (Kow method)
Log Koc: 2.663 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.604E+000 L/mol-sec
Kb Half-Life at pH 8: 1.431 days
Kb Half-Life at pH 7: 14.315 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.820 (BCF = 66.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2518 days (HL = 0.056 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.327 (BCF = 21.24)
Log BAF Arnot-Gobas method (upper trophic) = 1.327 (BAF = 21.24)
log Kow used: 3.26 (estimated)
Volatilization from Water:
Henry LC: 0.00218 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.621 hours
Half-Life from Model Lake : 123.2 hours (5.132 days)
Removal In Wastewater Treatment:
Total removal: 50.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 6.53 percent
Total to Air: 43.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 11.7 25.1 1000
Water 35.1 208 1000
Soil 53 416 1000
Sediment 0.21 1.87e+003 0
Persistence Time: 147 hr