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CAS Number:
SMILES : CC(C)C=1CCC(=C)C2CCC(C)(O)C2C=1
CHEM :
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 5.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.76E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0117 (Modified Grain method)
Subcooled liquid VP: 0.000226 mm Hg (25 deg C, Mod-Grain method)
: 0.0301 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.112
log Kow used: 5.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0887 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 8.162E-006 atm-m3/mole (8.270E-001 Pa-m3/mole)
VP: 8.76E-005 mm Hg (source: MPBPVP)
WS: 3.11 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4587
Biowin2 (Non-Linear Model) : 0.1366
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5001 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3764 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2034
Biowin6 (MITI Non-Linear Model): 0.0540
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4115
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): 0.0301 Pa (0.000226 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.96E-005
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00358
Mackay model : 0.0079
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.4403 E-12 cm3/molecule-sec
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00574 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 706.6 L/kg (MCI method)
Log Koc: 2.849 (MCI method)
Koc : 2896 L/kg (Kow method)
Log Koc: 3.462 (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 = 3.184 (BCF = 1527 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0498 days (HL = 11.22 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.529 (BCF = 3382)
Log BAF Arnot-Gobas method (upper trophic) = 3.826 (BAF = 6695)
log Kow used: 5.33 (estimated)
Volatilization from Water:
Henry LC: 8.16E-006 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 108 hours (4.5 days)
Half-Life from Model Lake : 1303 hours (54.28 days)
Removal In Wastewater Treatment:
Total removal: 85.74 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.97 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.146 3.07 1000
Water 18.3 900 1000
Soil 80.9 1.8e+003 1000
Sediment 0.706 8.1e+003 0
Persistence Time: 1.02e+003 hr