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CAS Num: 053338-05-9
SMILES : O(C(OCC=C1)(CCC(C)C)C)C1
CHEM : 1,3-Dioxepin, 4,7-dihydro-2-methyl-2-(3-methylbutyl)-
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 226.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.144 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 19.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 23.26
log Kow used: 3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 203.91 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 : 1.89E-004 atm-m3/mole (1.92E+001 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: 1.501E-003 atm-m3/mole (1.521E+002 Pa-m3/mole)
VP: 0.144 mm Hg (source: MPBPVP)
WS: 23.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (KowWin est)
Log Kaw used: -2.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.042
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2188
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5625 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4089 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3357
Biowin6 (MITI Non-Linear Model): 0.2206
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7523
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): 18.1 Pa (0.136 mm Hg)
Log Koa (Koawin est ): 6.042
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-007
Octanol/air (Koa) model: 2.7E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.98E-006
Mackay model : 1.32E-005
Octanol/air (Koa) model: 2.16E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.4255 E-12 cm3/molecule-sec
Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.679 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
9.61E-006 (Junge-Pankow, Mackay avg)
2.16E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 111.9 L/kg (MCI method)
Log Koc: 2.049 (MCI method)
Koc : 827.4 L/kg (Kow method)
Log Koc: 2.918 (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 = 2.258 (BCF = 181 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1651 days (HL = 0.6838 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.339 (BCF = 218.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.339 (BAF = 218.2)
log Kow used: 3.93 (estimated)
Volatilization from Water:
Henry LC: 0.000189 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.59 hours
Half-Life from Model Lake : 174.8 hours (7.284 days)
Removal In Wastewater Treatment:
Total removal: 32.24 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 25.80 percent
Total to Air: 6.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.143 0.976 1000
Water 22.4 900 1000
Soil 77.3 1.8e+003 1000
Sediment 0.164 8.1e+003 0
Persistence Time: 580 hr