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CAS Num: 007779-94-4
SMILES : O(C(OCC)CC(CCCC(O)(C)C)C)CC
CHEM : 2-Octanol, 8,8-diethoxy-2,6-dimethyl-
MOL FOR: C14 H30 O3
MOL WT : 246.39
------------------------------ 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) = 3.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 290.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000138 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0184 (Modified Grain method)
Subcooled liquid VP: 0.000255 mm Hg (25 deg C, Mod-Grain method)
: 0.034 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 84.78
log Kow used: 3.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 382.68 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.17E-008 atm-m3/mole (4.23E-003 Pa-m3/mole)
Group Method: 2.34E-008 atm-m3/mole (2.37E-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: 5.277E-007 atm-m3/mole (5.347E-002 Pa-m3/mole)
VP: 0.000138 mm Hg (source: MPBPVP)
WS: 84.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.48 (KowWin est)
Log Kaw used: -5.768 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.248
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2484
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4252 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3193 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2469
Biowin6 (MITI Non-Linear Model): 0.1270
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5863
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.034 Pa (0.000255 mm Hg)
Log Koa (Koawin est ): 9.248
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.82E-005
Octanol/air (Koa) model: 0.000435
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00318
Mackay model : 0.00701
Octanol/air (Koa) model: 0.0336
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.9609 E-12 cm3/molecule-sec
Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.779 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00509 (Junge-Pankow, Mackay avg)
0.0336 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.65 L/kg (MCI method)
Log Koc: 1.650 (MCI method)
Koc : 180.9 L/kg (Kow method)
Log Koc: 2.257 (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 = 1.966 (BCF = 92.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4548 days (HL = 0.351 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.005 (BCF = 101.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.005 (BAF = 101.1)
log Kow used: 3.48 (estimated)
Volatilization from Water:
Henry LC: 4.17E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.204E+004 hours (918.4 days)
Half-Life from Model Lake : 2.406E+005 hours (1.002E+004 days)
Removal In Wastewater Treatment:
Total removal: 12.59 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.40 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 0.202 7.56 1000
Water 26.2 900 1000
Soil 73.5 1.8e+003 1000
Sediment 0.106 8.1e+003 0
Persistence Time: 1.05e+003 hr