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CAS Num: 072845-33-1
SMILES : C=CC(CCC=C(C)C)(C)OCC
CHEM : 1,6-Octadiene, 3-ethoxy-3,7-dimethyl-
MOL FOR: C12 H22 O1
MOL WT : 182.31
------------------------------ 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) = 4.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 205.71 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.394 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 52.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.689
log Kow used: 4.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54.757 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-002 atm-m3/mole (1.15E+003 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: 1.413E-002 atm-m3/mole (1.432E+003 Pa-m3/mole)
VP: 0.394 mm Hg (source: MPBPVP)
WS: 6.69 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.57 (KowWin est)
Log Kaw used: -0.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.905
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1295
Biowin2 (Non-Linear Model) : 0.0087
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5755 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4215 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4135
Biowin6 (MITI Non-Linear Model): 0.2758
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2898
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): 48.4 Pa (0.363 mm Hg)
Log Koa (Koawin est ): 4.905
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.2E-008
Octanol/air (Koa) model: 1.97E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.24E-006
Mackay model : 4.96E-006
Octanol/air (Koa) model: 1.58E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.2911 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.024 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.6E-006 (Junge-Pankow, Mackay avg)
1.58E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 751.1 L/kg (MCI method)
Log Koc: 2.876 (MCI method)
Koc : 2303 L/kg (Kow method)
Log Koc: 3.362 (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 = 2.683 (BCF = 482.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5272 days (HL = 3.367 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.007 (BCF = 1016)
Log BAF Arnot-Gobas method (upper trophic) = 3.016 (BAF = 1037)
log Kow used: 4.57 (estimated)
Volatilization from Water:
Henry LC: 0.0113 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.448 hours
Half-Life from Model Lake : 129 hours (5.375 days)
Removal In Wastewater Treatment:
Total removal: 88.25 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 42.49 percent
Total to Air: 45.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.286 0.486 1000
Water 40.1 900 1000
Soil 58 1.8e+003 1000
Sediment 1.66 8.1e+003 0
Persistence Time: 198 hr