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CAS Number:
SMILES : O=CC1=CCC(C(=C)CCC=C(C)C)CC1
CHEM :
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 5.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 303.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00161 (Modified Grain method)
VP (Pa, 25 deg C) : 0.215 (Modified Grain method)
Subcooled liquid VP: 0.00164 mm Hg (25 deg C, Mod-Grain method)
: 0.219 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5415
log Kow used: 5.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.294 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.01E-004 atm-m3/mole (6.09E+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: 8.542E-004 atm-m3/mole (8.655E+001 Pa-m3/mole)
VP: 0.00161 mm Hg (source: MPBPVP)
WS: 0.541 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.63 (KowWin est)
Log Kaw used: -1.610 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.240
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9282
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7390 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7294 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6700
Biowin6 (MITI Non-Linear Model): 0.6360
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2368
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): 0.219 Pa (0.00164 mm Hg)
Log Koa (Koawin est ): 7.240
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E-005
Octanol/air (Koa) model: 4.27E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000495
Mackay model : 0.0011
Octanol/air (Koa) model: 0.000341
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 193.9394 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.662 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.382999 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.362 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000796 (Junge-Pankow, Mackay avg)
0.000341 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 939.2 L/kg (MCI method)
Log Koc: 2.973 (MCI method)
Koc : 6456 L/kg (Kow method)
Log Koc: 3.810 (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 = 3.385 (BCF = 2425 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1166 days (HL = 13.08 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.598 (BCF = 3965)
Log BAF Arnot-Gobas method (upper trophic) = 4.144 (BAF = 1.392e+004)
log Kow used: 5.63 (estimated)
Volatilization from Water:
Henry LC: 0.000601 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.947 hours
Half-Life from Model Lake : 156.1 hours (6.502 days)
Removal In Wastewater Treatment:
Total removal: 89.98 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 88.09 percent
Total to Air: 1.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0449 0.416 1000
Water 12.7 900 1000
Soil 86.6 1.8e+003 1000
Sediment 0.649 8.1e+003 0
Persistence Time: 762 hr