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CAS Num: 002153-26-6
SMILES : O=COC(C(CCC(=C1)C)C1)(C)C
CHEM : 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, formate
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ 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) = 3.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 221.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.119 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 15.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 31.13
log Kow used: 3.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 196.91 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-003 atm-m3/mole (1.43E+002 Pa-m3/mole)
Group Method: 1.77E-004 atm-m3/mole (1.80E+001 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: 9.167E-004 atm-m3/mole (9.289E+001 Pa-m3/mole)
VP: 0.119 mm Hg (source: MPBPVP)
WS: 31.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.79 (KowWin est)
Log Kaw used: -1.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.029
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6510
Biowin2 (Non-Linear Model) : 0.9414
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6603 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6603
Biowin6 (MITI Non-Linear Model): 0.6848
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0409
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): 14.8 Pa (0.111 mm Hg)
Log Koa (Koawin est ): 5.029
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-007
Octanol/air (Koa) model: 2.62E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-006
Mackay model : 1.62E-005
Octanol/air (Koa) model: 2.1E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.6913 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.355 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):
1.18E-005 (Junge-Pankow, Mackay avg)
2.1E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 289.6 L/kg (MCI method)
Log Koc: 2.462 (MCI method)
Koc : 903.4 L/kg (Kow method)
Log Koc: 2.956 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.254E+000 L/mol-sec
Kb Half-Life at pH 8: 6.396 days
Kb Half-Life at pH 7: 63.956 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.168 (BCF = 147.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7631 days (HL = 0.1725 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.820 (BCF = 66.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.820 (BAF = 66.14)
log Kow used: 3.79 (estimated)
Volatilization from Water:
Henry LC: 0.000177 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.843 hours
Half-Life from Model Lake : 176.9 hours (7.373 days)
Removal In Wastewater Treatment:
Total removal: 27.05 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 20.52 percent
Total to Air: 6.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0518 0.518 1000
Water 16.5 900 1000
Soil 83.2 1.8e+003 1000
Sediment 0.271 8.1e+003 0
Persistence Time: 762 hr