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CAS Num: 053767-86-5
SMILES : C=CC(CCCC(OC)(C)C)C
CHEM : 1-Octene, 7-methoxy-3,7-dimethyl-
MOL FOR: C11 H22 O1
MOL WT : 170.30
------------------------------ 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) = 4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 172.31 (Adapted Stein & Brown method)
Melting Pt (deg C): -32.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 251 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.97
log Kow used: 4.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 81.194 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.23E-003 atm-m3/mole (8.34E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.482E-002 atm-m3/mole (2.515E+003 Pa-m3/mole)
VP: 1.88 mm Hg (source: MPBPVP)
WS: 17 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (KowWin est)
Log Kaw used: -0.473 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.643
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1352
Biowin2 (Non-Linear Model) : 0.0103
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6020 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4389 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3924
Biowin6 (MITI Non-Linear Model): 0.3215
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3821
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): 229 Pa (1.72 mm Hg)
Log Koa (Koawin est ): 4.643
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-008
Octanol/air (Koa) model: 1.08E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.72E-007
Mackay model : 1.05E-006
Octanol/air (Koa) model: 8.63E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.4820 E-12 cm3/molecule-sec
Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.424 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
7.6E-007 (Junge-Pankow, Mackay avg)
8.63E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 401.1 L/kg (MCI method)
Log Koc: 2.603 (MCI method)
Koc : 1384 L/kg (Kow method)
Log Koc: 3.141 (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 = 2.416 (BCF = 260.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1432 days (HL = 1.391 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.627 (BCF = 423.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.627 (BAF = 423.9)
log Kow used: 4.17 (estimated)
Volatilization from Water:
Henry LC: 0.00823 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.424 hours
Half-Life from Model Lake : 125 hours (5.207 days)
Removal In Wastewater Treatment:
Total removal: 81.86 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 26.84 percent
Total to Air: 54.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.31 5.27 1000
Water 45.4 900 1000
Soil 50.2 1.8e+003 1000
Sediment 1.01 8.1e+003 0
Persistence Time: 176 hr