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CAS Number:
SMILES : CCCc1ccc(cc1)CC=COC
CHEM :
MOL FOR: C13 H18 O1
MOL WT : 190.29
------------------------------ 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) = 4.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 270.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00799 (Modified Grain method)
VP (Pa, 25 deg C) : 1.06 (Modified Grain method)
Subcooled liquid VP: 0.00918 mm Hg (25 deg C, Mod-Grain method)
: 1.22 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.33
log Kow used: 4.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.949 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 : 1.41E-003 atm-m3/mole (1.43E+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: 1.225E-004 atm-m3/mole (1.241E+001 Pa-m3/mole)
VP: 0.00799 mm Hg (source: MPBPVP)
WS: 16.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.07 (KowWin est)
Log Kaw used: -1.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.309
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4189
Biowin2 (Non-Linear Model) : 0.1225
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6203 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4264 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1316
Biowin6 (MITI Non-Linear Model): 0.0896
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3267
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): 1.22 Pa (0.00918 mm Hg)
Log Koa (Koawin est ): 5.309
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.45E-006
Octanol/air (Koa) model: 5E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.85E-005
Mackay model : 0.000196
Octanol/air (Koa) model: 4E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.4513 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 93.3313 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.538 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.843750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 9.672 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 4.836 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000142 (Junge-Pankow, Mackay avg)
4E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2024 L/kg (MCI method)
Log Koc: 3.306 (MCI method)
Koc : 1218 L/kg (Kow method)
Log Koc: 3.086 (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 = 2.353 (BCF = 225.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2361 days (HL = 1.722 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.659 (BCF = 456)
Log BAF Arnot-Gobas method (upper trophic) = 2.660 (BAF = 456.8)
log Kow used: 4.07 (estimated)
Volatilization from Water:
Henry LC: 0.00141 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.98 hours
Half-Life from Model Lake : 137.3 hours (5.72 days)
Removal In Wastewater Treatment:
Total removal: 54.28 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 28.57 percent
Total to Air: 25.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.257 2.33 1000
Water 11.5 900 1000
Soil 87 1.8e+003 1000
Sediment 1.31 8.1e+003 0
Persistence Time: 753 hr