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CAS Num: 003269-90-7
SMILES : OCC(C(CCC(=C1)C)C1)=C
CHEM : 3-Cyclohexene-1-ethanol, 4-methyl- -methylene-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.36
Log Kow (Exper. database match) = 3.17
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 241.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00478 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.638 (Mean VP of Antoine & Grain methods)
BP (exp database): 244 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 471
log Kow used: 3.17 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1205 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 : 1.39E-005 atm-m3/mole (1.41E+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: 2.033E-006 atm-m3/mole (2.060E-001 Pa-m3/mole)
VP: 0.00478 mm Hg (source: MPBPVP)
WS: 471 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (exp database)
Log Kaw used: -3.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.415
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) : 0.5604
Biowin6 (MITI Non-Linear Model): 0.5620
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3741
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): 0.611 Pa (0.00458 mm Hg)
Log Koa (Koawin est ): 6.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.91E-006
Octanol/air (Koa) model: 6.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000177
Mackay model : 0.000393
Octanol/air (Koa) model: 5.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 148.4907 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.864 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000285 (Junge-Pankow, Mackay avg)
5.11E-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 : 185 L/kg (Kow method)
Log Koc: 2.267 (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 = 1.759 (BCF = 57.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1475 days (HL = 0.712 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.010 (BCF = 102.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.010 (BAF = 102.3)
log Kow used: 3.17 (expkow database)
Volatilization from Water:
Henry LC: 1.39E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 53.23 hours (2.218 days)
Half-Life from Model Lake : 684.2 hours (28.51 days)
Removal In Wastewater Treatment:
Total removal: 8.12 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.26 percent
Total to Air: 0.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0558 0.458 1000
Water 27.8 360 1000
Soil 72 720 1000
Sediment 0.165 3.24e+003 0
Persistence Time: 424 hr