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CAS Num: 000923-69-3
SMILES : O(C(OC)CC(CCC=C(C)C)C)C
CHEM : 2-Octene, 8,8-dimethoxy-2,6-dimethyl-
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) = 3.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 223.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.169 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 22.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 19.61
log Kow used: 3.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 224.34 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.73E-004 atm-m3/mole (6.81E+001 Pa-m3/mole)
Group Method: 2.39E-004 atm-m3/mole (2.42E+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: 2.272E-003 atm-m3/mole (2.302E+002 Pa-m3/mole)
VP: 0.169 mm Hg (source: MPBPVP)
WS: 19.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.92 (KowWin est)
Log Kaw used: -1.560 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.480
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0425
Biowin2 (Non-Linear Model) : 0.0012
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7391 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5392 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1743
Biowin6 (MITI Non-Linear Model): 0.0947
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4035
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): 21.1 Pa (0.158 mm Hg)
Log Koa (Koawin est ): 5.480
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E-007
Octanol/air (Koa) model: 7.41E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.14E-006
Mackay model : 1.14E-005
Octanol/air (Koa) model: 5.93E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.6419 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.227 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.27E-006 (Junge-Pankow, Mackay avg)
5.93E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 197.2 L/kg (MCI method)
Log Koc: 2.295 (MCI method)
Koc : 816.9 L/kg (Kow method)
Log Koc: 2.912 (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 = 2.253 (BCF = 179 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1218 days (HL = 1.324 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.532 (BCF = 340.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.532 (BAF = 340.3)
log Kow used: 3.92 (estimated)
Volatilization from Water:
Henry LC: 0.000673 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.676 hours
Half-Life from Model Lake : 147.9 hours (6.161 days)
Removal In Wastewater Treatment:
Total removal: 40.99 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 23.96 percent
Total to Air: 16.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.116 0.507 1000
Water 22.3 900 1000
Soil 77.3 1.8e+003 1000
Sediment 0.259 8.1e+003 0
Persistence Time: 436 hr