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CAS Number: 13720-37-1
SMILES : OC(CCC1C(=CCCC1(C)C)C)C
CHEM : 2-Cyclohexene-1-propanol, .alpha.,2,6,6-tetramethyl-
MOL FOR: C13 H24 O1
MOL WT : 196.34
------------------------------ 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) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 268.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000625 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0833 (Modified Grain method)
Subcooled liquid VP: 0.000977 mm Hg (25 deg C, Mod-Grain method)
: 0.13 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.46
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.42 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.69E-005 atm-m3/mole (3.74E+000 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: 1.200E-005 atm-m3/mole (1.215E+000 Pa-m3/mole)
VP: 0.000625 mm Hg (source: MPBPVP)
WS: 13.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: -2.821 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.551
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6289
Biowin2 (Non-Linear Model) : 0.4050
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7131 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5405 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4647
Biowin6 (MITI Non-Linear Model): 0.3705
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0716
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): 0.13 Pa (0.000977 mm Hg)
Log Koa (Koawin est ): 7.551
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.3E-005
Octanol/air (Koa) model: 8.73E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000831
Mackay model : 0.00184
Octanol/air (Koa) model: 0.000698
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.3525 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.230 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):
0.00134 (Junge-Pankow, Mackay avg)
0.000698 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 431.6 L/kg (MCI method)
Log Koc: 2.635 (MCI method)
Koc : 1349 L/kg (Kow method)
Log Koc: 3.130 (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 = 2.789 (BCF = 615 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1952 days (HL = 1.568 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.766 (BCF = 583.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.769 (BAF = 587.3)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 3.69E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 23.66 hours
Half-Life from Model Lake : 375.6 hours (15.65 days)
Removal In Wastewater Treatment:
Total removal: 67.65 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 66.48 percent
Total to Air: 0.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0308 0.508 1000
Water 17.6 900 1000
Soil 81.9 1.8e+003 1000
Sediment 0.42 8.1e+003 0
Persistence Time: 952 hr