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CAS Number: 30310-56-6
SMILES : CC(C)(CCCc1cc2c(cc1)OCO2)C=C
CHEM :
MOL FOR: C15 H20 O2
MOL WT : 232.33
------------------------------ 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) = 5.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 309.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000326 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0434 (Modified Grain method)
Subcooled liquid VP: 0.00115 mm Hg (25 deg C, Mod-Grain method)
: 0.154 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3342
log Kow used: 5.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.04295 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.74E-005 atm-m3/mole (3.79E+000 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: 2.982E-004 atm-m3/mole (3.021E+001 Pa-m3/mole)
VP: 0.000326 mm Hg (source: MPBPVP)
WS: 0.334 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.79 (KowWin est)
Log Kaw used: -2.816 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.606
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7715
Biowin2 (Non-Linear Model) : 0.9552
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2826 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4448 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5860
Biowin6 (MITI Non-Linear Model): 0.5790
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0021
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): 0.153 Pa (0.00115 mm Hg)
Log Koa (Koawin est ): 8.606
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-005
Octanol/air (Koa) model: 9.91E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000706
Mackay model : 0.00156
Octanol/air (Koa) model: 0.00786
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.0183 E-12 cm3/molecule-sec
Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.624 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.00113 (Junge-Pankow, Mackay avg)
0.00786 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2930 L/kg (MCI method)
Log Koc: 3.467 (MCI method)
Koc : 1.736E+004 L/kg (Kow method)
Log Koc: 4.240 (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 = 3.489 (BCF = 3082 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8521 days (HL = 7.113 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.373 (BCF = 2360)
Log BAF Arnot-Gobas method (upper trophic) = 3.736 (BAF = 5445)
log Kow used: 5.79 (estimated)
Volatilization from Water:
Henry LC: 3.74E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 25.42 hours (1.059 days)
Half-Life from Model Lake : 405.1 hours (16.88 days)
Removal In Wastewater Treatment:
Total removal: 91.03 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.20 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.163 3.18 1000
Water 15.4 900 1000
Soil 81.9 1.8e+003 1000
Sediment 2.5 8.1e+003 0
Persistence Time: 1.04e+003 hr