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CAS Number: 22539-72-6
SMILES : OCC1=CCC(C(C)C)=CC1
CHEM : 1,4-CYCLOHEXADIENE-1-METHANOL, 4-(1-METHYLETHYL)-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 242.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00522 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.696 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 376.4
log Kow used: 3.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1602.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-005 atm-m3/mole (1.66E+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: 2.778E-006 atm-m3/mole (2.815E-001 Pa-m3/mole)
VP: 0.00522 mm Hg (source: MPBPVP)
WS: 376 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.28 (KowWin est)
Log Kaw used: -3.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.454
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8338
Biowin2 (Non-Linear Model) : 0.8770
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0227 (weeks )
Biowin4 (Primary Survey Model) : 3.7575 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4718
Biowin6 (MITI Non-Linear Model): 0.5084
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2828
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): 0.665 Pa (0.00499 mm Hg)
Log Koa (Koawin est ): 6.454
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.51E-006
Octanol/air (Koa) model: 6.98E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000163
Mackay model : 0.000361
Octanol/air (Koa) model: 5.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.3516 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.708 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000262 (Junge-Pankow, Mackay avg)
5.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 102.7 L/kg (MCI method)
Log Koc: 2.012 (MCI method)
Koc : 212.8 L/kg (Kow method)
Log Koc: 2.328 (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 = 1.834 (BCF = 68.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2663 days (HL = 0.5416 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.029 (BCF = 106.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.029 (BAF = 106.9)
log Kow used: 3.28 (estimated)
Volatilization from Water:
Henry LC: 1.64E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 45.31 hours (1.888 days)
Half-Life from Model Lake : 597.7 hours (24.91 days)
Removal In Wastewater Treatment:
Total removal: 9.71 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.72 percent
Total to Air: 0.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0324 0.261 1000
Water 27.7 360 1000
Soil 72.1 720 1000
Sediment 0.165 3.24e+003 0
Persistence Time: 422 hr