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CAS Number: 73360-66-4
SMILES : CC(C1C(CC(=CC1)CCO)O)C
CHEM : 1-Cyclohexene-1-ethanol, 4-(1-methylethyl)-, monohydroxy deriv.
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 2.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 303.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00327 (Modified Grain method)
Subcooled liquid VP: 5.64E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00753 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 245.3
log Kow used: 2.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10572 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.66E-007 atm-m3/mole (7.77E-002 Pa-m3/mole)
Group Method: 1.14E-010 atm-m3/mole (1.16E-005 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.422E-008 atm-m3/mole (2.454E-003 Pa-m3/mole)
VP: 2.45E-005 mm Hg (source: MPBPVP)
WS: 245 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.73 (KowWin est)
Log Kaw used: -4.504 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.234
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9773
Biowin2 (Non-Linear Model) : 0.9326
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1119 (weeks )
Biowin4 (Primary Survey Model) : 3.8408 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6057
Biowin6 (MITI Non-Linear Model): 0.5633
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5939
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00752 Pa (5.64E-005 mm Hg)
Log Koa (Koawin est ): 7.234
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000399
Octanol/air (Koa) model: 4.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0142
Mackay model : 0.0309
Octanol/air (Koa) model: 0.000336
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.2508 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.154 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0226 (Junge-Pankow, Mackay avg)
0.000336 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.74 L/kg (MCI method)
Log Koc: 1.168 (MCI method)
Koc : 40.95 L/kg (Kow method)
Log Koc: 1.612 (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 = 1.467 (BCF = 29.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6302 days (HL = 0.2343 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.544 (BCF = 34.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.544 (BAF = 34.98)
log Kow used: 2.73 (estimated)
Volatilization from Water:
Henry LC: 7.66E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1039 hours (43.29 days)
Half-Life from Model Lake : 1.145E+004 hours (477 days)
Removal In Wastewater Treatment:
Total removal: 3.99 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.84 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 0.0663 0.501 1000
Water 38 360 1000
Soil 61.9 720 1000
Sediment 0.093 3.24e+003 0
Persistence Time: 380 hr