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CAS Num: 072275-92-4
SMILES : C=C1CCCC2(C)CCC(C(C)(C)O)CC12
CHEM : Oils, atractylis ovata
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ 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) = 4.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 286.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000119 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0159 (Modified Grain method)
Subcooled liquid VP: 0.00032 mm Hg (25 deg C, Mod-Grain method)
: 0.0427 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.289
log Kow used: 4.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.613 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-005 atm-m3/mole (2.46E+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: 4.777E-006 atm-m3/mole (4.840E-001 Pa-m3/mole)
VP: 0.000119 mm Hg (source: MPBPVP)
WS: 7.29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.88 (KowWin est)
Log Kaw used: -3.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.883
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2738
Biowin2 (Non-Linear Model) : 0.0267
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2835 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2200 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3427
Biowin6 (MITI Non-Linear Model): 0.1394
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8593
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): 0.0427 Pa (0.00032 mm Hg)
Log Koa (Koawin est ): 7.883
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.03E-005
Octanol/air (Koa) model: 1.87E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00253
Mackay model : 0.00559
Octanol/air (Koa) model: 0.0015
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.0431 E-12 cm3/molecule-sec
Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.710 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00406 (Junge-Pankow, Mackay avg)
0.0015 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1265 L/kg (MCI method)
Log Koc: 3.102 (MCI method)
Koc : 1633 L/kg (Kow method)
Log Koc: 3.213 (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 = 2.890 (BCF = 776.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9805 days (HL = 9.561 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.394 (BCF = 2477)
Log BAF Arnot-Gobas method (upper trophic) = 3.498 (BAF = 3149)
log Kow used: 4.88 (estimated)
Volatilization from Water:
Henry LC: 2.43E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 37.45 hours (1.56 days)
Half-Life from Model Lake : 533.6 hours (22.23 days)
Removal In Wastewater Treatment:
Total removal: 73.68 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 72.74 percent
Total to Air: 0.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.151 2.98 1000
Water 16.7 900 1000
Soil 82 1.8e+003 1000
Sediment 1.17 8.1e+003 0
Persistence Time: 1.02e+003 hr