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CAS Number:
SMILES : CC2(C)CC=CC1(C)OC(C)CCC12
CHEM :
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0742 (Modified Grain method)
VP (Pa, 25 deg C) : 9.89 (Modified Grain method)
Subcooled liquid VP: 0.0955 mm Hg (25 deg C, Mod-Grain method)
: 12.7 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.601
log Kow used: 4.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.246 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.19E-004 atm-m3/mole (4.24E+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: 1.976E-003 atm-m3/mole (2.002E+002 Pa-m3/mole)
VP: 0.0742 mm Hg (source: MPBPVP)
WS: 9.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.32 (KowWin est)
Log Kaw used: -1.766 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.086
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0602
Biowin2 (Non-Linear Model) : 0.0013
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3368 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2508 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3688
Biowin6 (MITI Non-Linear Model): 0.1409
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8361
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): 12.7 Pa (0.0955 mm Hg)
Log Koa (Koawin est ): 6.086
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.36E-007
Octanol/air (Koa) model: 2.99E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.51E-006
Mackay model : 1.88E-005
Octanol/air (Koa) model: 2.39E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 86.1812 E-12 cm3/molecule-sec
Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.489 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1.37E-005 (Junge-Pankow, Mackay avg)
2.39E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1217 L/kg (MCI method)
Log Koc: 3.085 (MCI method)
Koc : 1675 L/kg (Kow method)
Log Koc: 3.224 (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 v3.01):
Log BCF from regression-based method = 2.516 (BCF = 328.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8114 days (HL = 6.477 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.073 (BCF = 1182)
Log BAF Arnot-Gobas method (upper trophic) = 3.089 (BAF = 1227)
log Kow used: 4.32 (estimated)
Volatilization from Water:
Henry LC: 0.000419 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.37 hours
Half-Life from Model Lake : 153.7 hours (6.402 days)
Removal In Wastewater Treatment:
Total removal: 52.54 percent
Total biodegradation: 0.41 percent
Total sludge adsorption: 43.64 percent
Total to Air: 8.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.234 2.65 1000
Water 12 900 1000
Soil 87 1.8e+003 1000
Sediment 0.813 8.1e+003 0
Persistence Time: 846 hr