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CAS Number: 35124-22-2
SMILES : CC1CCCC2C1(C=C(C(=O)C2)C(C)(C)O)C
CHEM :
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 330.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.33E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000444 (Modified Grain method)
Subcooled liquid VP: 1.89E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00252 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 116.5
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60.953 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.84E-009 atm-m3/mole (5.92E-004 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: 8.890E-009 atm-m3/mole (9.007E-004 Pa-m3/mole)
VP: 3.33E-006 mm Hg (source: MPBPVP)
WS: 117 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -6.622 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.012
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2740
Biowin2 (Non-Linear Model) : 0.0141
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2301 (months )
Biowin4 (Primary Survey Model) : 3.1776 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3736
Biowin6 (MITI Non-Linear Model): 0.1332
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0172
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): 0.00252 Pa (1.89E-005 mm Hg)
Log Koa (Koawin est ): 10.012
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00119
Octanol/air (Koa) model: 0.00252
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0412
Mackay model : 0.087
Octanol/air (Koa) model: 0.168
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.2005 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.294 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):
0.0641 (Junge-Pankow, Mackay avg)
0.168 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 155.7 L/kg (MCI method)
Log Koc: 2.192 (MCI method)
Koc : 384 L/kg (Kow method)
Log Koc: 2.584 (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 = 1.902 (BCF = 79.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2581 days (HL = 1.812 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.285 (BCF = 192.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.285 (BAF = 192.9)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 5.84E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.541E+005 hours (6422 days)
Half-Life from Model Lake : 1.682E+006 hours (7.007E+004 days)
Removal In Wastewater Treatment:
Total removal: 10.76 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.60 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0245 2.55 1000
Water 15.5 1.44e+003 1000
Soil 84.3 2.88e+003 1000
Sediment 0.155 1.3e+004 0
Persistence Time: 1.99e+003 hr