This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 3004-93-1
SMILES : O=C(O)C(CCCCCC)C
CHEM : Octanoic acid, 2-methyl-
MOL FOR: C9 H18 O2
MOL WT : 158.24
------------------------------ 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) = 3.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0146 (Modified Grain method)
VP (Pa, 25 deg C) : 1.94 (Modified Grain method)
Subcooled liquid VP: 0.024 mm Hg (25 deg C, Mod-Grain method)
: 3.19 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 195.5
log Kow used: 3.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 593.15 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.98E-006 atm-m3/mole (4.03E-001 Pa-m3/mole)
Group Method: 5.11E-006 atm-m3/mole (5.18E-001 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: 1.555E-005 atm-m3/mole (1.576E+000 Pa-m3/mole)
VP: 0.0146 mm Hg (source: MPBPVP)
WS: 196 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.45 (KowWin est)
Log Kaw used: -3.789 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.239
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8533
Biowin2 (Non-Linear Model) : 0.9626
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5124 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2741 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6198
Biowin6 (MITI Non-Linear Model): 0.7647
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5101
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): 3.2 Pa (0.024 mm Hg)
Log Koa (Koawin est ): 7.239
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.37E-007
Octanol/air (Koa) model: 4.26E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.39E-005
Mackay model : 7.5E-005
Octanol/air (Koa) model: 0.00034
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.4452 E-12 cm3/molecule-sec
Half-Life = 1.132 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.589 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.44E-005 (Junge-Pankow, Mackay avg)
0.00034 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 47.39 L/kg (MCI method)
Log Koc: 1.676 (MCI method)
Koc : 115.9 L/kg (Kow method)
Log Koc: 2.064 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0479 days (HL = 0.8956 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.221 (BCF = 166.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.221 (BAF = 166.3)
log Kow used: 3.45 (estimated)
Volatilization from Water:
Henry LC: 5.11E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 145.4 hours (6.059 days)
Half-Life from Model Lake : 1692 hours (70.49 days)
Removal In Wastewater Treatment:
Total removal: 12.18 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.75 percent
Total to Air: 0.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.47 27.2 1000
Water 30.9 208 1000
Soil 65.6 416 1000
Sediment 0.105 1.87e+003 0
Persistence Time: 273 hr