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CAS Number: 34562-58-8
SMILES : C=C2C13C4C(CCC1(C)C3CC2O)C4(C)C
CHEM :
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 5.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000108 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0145 (Modified Grain method)
Subcooled liquid VP: 0.000425 mm Hg (25 deg C, Mod-Grain method)
: 0.0567 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.154
log Kow used: 5.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4967 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.73E-006 atm-m3/mole (4.79E-001 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: 6.020E-006 atm-m3/mole (6.100E-001 Pa-m3/mole)
VP: 0.000108 mm Hg (source: MPBPVP)
WS: 5.15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.09 (KowWin est)
Log Kaw used: -3.714 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.804
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2505
Biowin2 (Non-Linear Model) : 0.0156
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2403 (months )
Biowin4 (Primary Survey Model) : 3.2019 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5491
Biowin6 (MITI Non-Linear Model): 0.2194
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6218
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): 0.0567 Pa (0.000425 mm Hg)
Log Koa (Koawin est ): 8.804
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.29E-005
Octanol/air (Koa) model: 0.000156
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00191
Mackay model : 0.00422
Octanol/air (Koa) model: 0.0124
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.2732 E-12 cm3/molecule-sec
Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.165 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.00306 (Junge-Pankow, Mackay avg)
0.0124 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1349 L/kg (MCI method)
Log Koc: 3.130 (MCI method)
Koc : 2133 L/kg (Kow method)
Log Koc: 3.329 (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 = 3.023 (BCF = 1054 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6443 days (HL = 4.409 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.184 (BCF = 1529)
Log BAF Arnot-Gobas method (upper trophic) = 3.230 (BAF = 1698)
log Kow used: 5.09 (estimated)
Volatilization from Water:
Henry LC: 4.73E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 184.4 hours (7.684 days)
Half-Life from Model Lake : 2136 hours (88.99 days)
Removal In Wastewater Treatment:
Total removal: 80.38 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 79.64 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.11 3.67 1000
Water 14.2 1.44e+003 1000
Soil 84.4 2.88e+003 1000
Sediment 1.27 1.3e+004 0
Persistence Time: 1.58e+003 hr