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CAS Num: 000529-02-2
SMILES : C1(=C(C)C)C(O)CC(C)CC1
CHEM :
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ 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) = 3.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 233.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00961 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.28 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 279.1
log Kow used: 3.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1977.6 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 : 1.86E-005 atm-m3/mole (1.89E+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: 6.988E-006 atm-m3/mole (7.081E-001 Pa-m3/mole)
VP: 0.00961 mm Hg (source: MPBPVP)
WS: 279 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.43 (KowWin est)
Log Kaw used: -3.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.549
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8328
Biowin2 (Non-Linear Model) : 0.8739
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0183 (weeks )
Biowin4 (Primary Survey Model) : 3.7546 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4997
Biowin6 (MITI Non-Linear Model): 0.3979
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4490
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): 1.2 Pa (0.009 mm Hg)
Log Koa (Koawin est ): 6.549
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.5E-006
Octanol/air (Koa) model: 8.69E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.03E-005
Mackay model : 0.0002
Octanol/air (Koa) model: 6.95E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.8409 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.020 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 13.752 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000145 (Junge-Pankow, Mackay avg)
6.95E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 88.15 L/kg (MCI method)
Log Koc: 1.945 (MCI method)
Koc : 257.6 L/kg (Kow method)
Log Koc: 2.411 (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 = 1.927 (BCF = 84.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1079 days (HL = 1.282 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.267 (BCF = 184.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.267 (BAF = 185)
log Kow used: 3.43 (estimated)
Volatilization from Water:
Henry LC: 1.86E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 40.36 hours (1.682 days)
Half-Life from Model Lake : 544.4 hours (22.69 days)
Removal In Wastewater Treatment:
Total removal: 12.39 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.31 percent
Total to Air: 0.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0263 0.206 1000
Water 28.2 360 1000
Soil 71.6 720 1000
Sediment 0.152 3.24e+003 0
Persistence Time: 416 hr