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CAS Num: 034318-21-3
SMILES : O=C(C=C(C)C1C=CC(O)C)CC1(C)C
CHEM : 2-CYCLOHEXEN-1-ONE, 4-(3-HYDROXY-1-BUTENYL)-3,5,5-TRIMETHYL-
MOL FOR: C13 H20 O2
MOL WT : 208.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 315.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00172 (Modified Grain method)
Subcooled liquid VP: 4.81E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00642 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 568.9
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 372.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.61E-009 atm-m3/mole (6.70E-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: 6.215E-009 atm-m3/mole (6.297E-004 Pa-m3/mole)
VP: 1.29E-005 mm Hg (source: MPBPVP)
WS: 569 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -6.568 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.328
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6300
Biowin2 (Non-Linear Model) : 0.2674
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6642 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5010 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4406
Biowin6 (MITI Non-Linear Model): 0.2534
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5425
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): 0.00641 Pa (4.81E-005 mm Hg)
Log Koa (Koawin est ): 9.328
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000468
Octanol/air (Koa) model: 0.000522
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0166
Mackay model : 0.0361
Octanol/air (Koa) model: 0.0401
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.4257 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 153.0257 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.883 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.839 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0263 (Junge-Pankow, Mackay avg)
0.0401 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 51.45 L/kg (MCI method)
Log Koc: 1.711 (MCI method)
Koc : 172.1 L/kg (Kow method)
Log Koc: 2.236 (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 v3.00):
Log BCF from regression-based method = 1.485 (BCF = 30.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5698 days (HL = 0.2693 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.585 (BCF = 38.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.585 (BAF = 38.42)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 6.61E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.278E+005 hours (5327 days)
Half-Life from Model Lake : 1.395E+006 hours (5.811E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.10 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.99 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 0.0255 0.765 1000
Water 25.7 900 1000
Soil 74.2 1.8e+003 1000
Sediment 0.112 8.1e+003 0
Persistence Time: 1.03e+003 hr