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CAS Num: 020780-49-8
SMILES : O=C(OCCC(CCCC(C)C)C)C
CHEM : 1-Octanol, 3,7-dimethyl-, acetate
MOL FOR: C12 H24 O2
MOL WT : 200.32
------------------------------ 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) = 4.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 225.84 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.097 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.696
log Kow used: 4.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.574 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-003 atm-m3/mole (2.28E+002 Pa-m3/mole)
Group Method: 3.62E-003 atm-m3/mole (3.67E+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: 5.444E-003 atm-m3/mole (5.517E+002 Pa-m3/mole)
VP: 0.097 mm Hg (source: MPBPVP)
WS: 4.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (KowWin est)
Log Kaw used: -1.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.686
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8264
Biowin2 (Non-Linear Model) : 0.9858
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8967 (weeks )
Biowin4 (Primary Survey Model) : 3.7877 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6073
Biowin6 (MITI Non-Linear Model): 0.7711
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4879
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): 12.1 Pa (0.091 mm Hg)
Log Koa (Koawin est ): 5.686
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.47E-007
Octanol/air (Koa) model: 1.19E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.93E-006
Mackay model : 1.98E-005
Octanol/air (Koa) model: 9.53E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.3555 E-12 cm3/molecule-sec
Half-Life = 0.801 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.610 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.44E-005 (Junge-Pankow, Mackay avg)
9.53E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 503 L/kg (MCI method)
Log Koc: 2.702 (MCI method)
Koc : 2701 L/kg (Kow method)
Log Koc: 3.432 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec
Kb Half-Life at pH 8: 78.232 days
Kb Half-Life at pH 7: 2.142 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.732 (BCF = 540 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6645 days (HL = 0.2165 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.957 (BCF = 90.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.957 (BAF = 90.5)
log Kow used: 4.65 (estimated)
Volatilization from Water:
Henry LC: 0.00362 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.673 hours
Half-Life from Model Lake : 136.9 hours (5.705 days)
Removal In Wastewater Treatment:
Total removal: 79.00 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 52.50 percent
Total to Air: 26.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.2 19.2 1000
Water 27.5 360 1000
Soil 65.8 720 1000
Sediment 0.542 3.24e+003 0
Persistence Time: 233 hr