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CAS Number: 78259-41-3
SMILES : O(c1ccc(cc1)C=CC)CC=C(C)C
CHEM :
MOL FOR: C14 H18 O1
MOL WT : 202.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00387 (Modified Grain method)
VP (Pa, 25 deg C) : 0.516 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.562
log Kow used: 5.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3474 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 : 8.26E-004 atm-m3/mole (8.37E+001 Pa-m3/mole)
Group Method: 4.45E-003 atm-m3/mole (4.51E+002 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: 6.595E-004 atm-m3/mole (6.682E+001 Pa-m3/mole)
VP: 0.00387 mm Hg (source: MPBPVP)
WS: 1.56 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.19 (KowWin est)
Log Kaw used: -1.471 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.661
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7831
Biowin2 (Non-Linear Model) : 0.9156
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6940 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6330 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4076
Biowin6 (MITI Non-Linear Model): 0.2813
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1991
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): 0.516 Pa (0.00387 mm Hg)
Log Koa (Koawin est ): 6.661
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.81E-006
Octanol/air (Koa) model: 1.12E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00021
Mackay model : 0.000465
Octanol/air (Koa) model: 9E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 169.6226 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 177.2225 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.757 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 49.825001 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 56.650002 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.552 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.486 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000337 (Junge-Pankow, Mackay avg)
9E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4833 L/kg (MCI method)
Log Koc: 3.684 (MCI method)
Koc : 7108 L/kg (Kow method)
Log Koc: 3.852 (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 = 3.094 (BCF = 1242 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1649 days (HL = 14.62 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.587 (BCF = 3864)
Log BAF Arnot-Gobas method (upper trophic) = 3.907 (BAF = 8075)
log Kow used: 5.19 (estimated)
Volatilization from Water:
Henry LC: 0.00445 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.639 hours
Half-Life from Model Lake : 137.1 hours (5.714 days)
Removal In Wastewater Treatment:
Total removal: 87.89 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 73.15 percent
Total to Air: 14.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.05 0.404 1000
Water 11.3 900 1000
Soil 85.5 1.8e+003 1000
Sediment 3.13 8.1e+003 0
Persistence Time: 717 hr