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CAS Num: 107898-54-4
SMILES : CC1(C(CC=C1C)C=CC(C)(C)C(O)C)C
CHEM : 4-Penten-2-ol, 3,3-dimethyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
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) = 5.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 288.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000125 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0166 (Modified Grain method)
Subcooled liquid VP: 0.000286 mm Hg (25 deg C, Mod-Grain method)
: 0.0382 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.711
log Kow used: 5.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.575 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.73E-005 atm-m3/mole (5.80E+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: 1.349E-005 atm-m3/mole (1.367E+000 Pa-m3/mole)
VP: 0.000125 mm Hg (source: MPBPVP)
WS: 2.71 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.39 (KowWin est)
Log Kaw used: -2.630 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.020
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4325
Biowin2 (Non-Linear Model) : 0.0774
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4435 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3495 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3495
Biowin6 (MITI Non-Linear Model): 0.1321
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6440
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): 0.0381 Pa (0.000286 mm Hg)
Log Koa (Koawin est ): 8.020
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.87E-005
Octanol/air (Koa) model: 2.57E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00283
Mackay model : 0.00625
Octanol/air (Koa) model: 0.00205
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 155.3778 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 162.9778 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.826 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.788 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.962500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.454 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.224 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00454 (Junge-Pankow, Mackay avg)
0.00205 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1054 L/kg (MCI method)
Log Koc: 3.023 (MCI method)
Koc : 3126 L/kg (Kow method)
Log Koc: 3.495 (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 = 3.222 (BCF = 1666 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5749 days (HL = 3.758 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.139 (BCF = 1376)
Log BAF Arnot-Gobas method (upper trophic) = 3.205 (BAF = 1602)
log Kow used: 5.39 (estimated)
Volatilization from Water:
Henry LC: 5.73E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 16.76 hours
Half-Life from Model Lake : 307.9 hours (12.83 days)
Removal In Wastewater Treatment:
Total removal: 86.79 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.82 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0667 1.12 1000
Water 15.5 900 1000
Soil 83.6 1.8e+003 1000
Sediment 0.897 8.1e+003 0
Persistence Time: 983 hr