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CAS Number: 105463-44-3
SMILES : CC1(CCCCC(C1(CC=C)O)(C)C)C
CHEM : 2,2,7,7-tetramethyl-1-prop-2-enylcycloheptan-1-ol
MOL FOR: C14 H26 O1
MOL WT : 210.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000581 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0774 (Modified Grain method)
Subcooled liquid VP: 0.00125 mm Hg (25 deg C, Mod-Grain method)
: 0.167 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.813
log Kow used: 5.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.343 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.52E-005 atm-m3/mole (3.57E+000 Pa-m3/mole)
Group Method: 1.73E-005 atm-m3/mole (1.75E+000 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: 3.341E-005 atm-m3/mole (3.386E+000 Pa-m3/mole)
VP: 0.000581 mm Hg (source: MPBPVP)
WS: 4.81 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.17 (KowWin est)
Log Kaw used: -2.842 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.012
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0956
Biowin2 (Non-Linear Model) : 0.0058
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0979 (months )
Biowin4 (Primary Survey Model) : 3.0839 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4377
Biowin6 (MITI Non-Linear Model): 0.3076
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1595
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): 0.167 Pa (0.00125 mm Hg)
Log Koa (Koawin est ): 8.012
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8E-005
Octanol/air (Koa) model: 2.52E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00065
Mackay model : 0.00144
Octanol/air (Koa) model: 0.00201
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.3105 E-12 cm3/molecule-sec
Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.535 Hrs
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):
0.00104 (Junge-Pankow, Mackay avg)
0.00201 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 645.5 L/kg (MCI method)
Log Koc: 2.810 (MCI method)
Koc : 2362 L/kg (Kow method)
Log Koc: 3.373 (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 = 3.078 (BCF = 1197 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3033 days (HL = 2.01 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.888 (BCF = 772)
Log BAF Arnot-Gobas method (upper trophic) = 2.901 (BAF = 795.7)
log Kow used: 5.17 (estimated)
Volatilization from Water:
Henry LC: 1.73E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 50.57 hours (2.107 days)
Half-Life from Model Lake : 673.2 hours (28.05 days)
Removal In Wastewater Treatment:
Total removal: 82.45 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 81.63 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.183 5.4 1000
Water 14.4 1.44e+003 1000
Soil 84.8 2.88e+003 1000
Sediment 0.578 1.3e+004 0
Persistence Time: 1.49e+003 hr