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CAS Number: 6252-35-3
SMILES : C1(C)=CCC(C(O)(C)CO)CC1
CHEM :
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 280.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000124 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0165 (Modified Grain method)
Subcooled liquid VP: 0.000274 mm Hg (25 deg C, Mod-Grain method)
: 0.0366 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 701.7
log Kow used: 2.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47386 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.77E-007 atm-m3/mole (5.85E-002 Pa-m3/mole)
Group Method: 3.62E-011 atm-m3/mole (3.67E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.959E-008 atm-m3/mole (4.011E-003 Pa-m3/mole)
VP: 0.000124 mm Hg (source: MPBPVP)
WS: 702 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.27 (KowWin est)
Log Kaw used: -4.627 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.897
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6413
Biowin2 (Non-Linear Model) : 0.4964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7708 (weeks )
Biowin4 (Primary Survey Model) : 3.5781 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5624
Biowin6 (MITI Non-Linear Model): 0.5227
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1074
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): 0.0365 Pa (0.000274 mm Hg)
Log Koa (Koawin est ): 6.897
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.21E-005
Octanol/air (Koa) model: 1.94E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00296
Mackay model : 0.00653
Octanol/air (Koa) model: 0.000155
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.1188 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.115 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00474 (Junge-Pankow, Mackay avg)
0.000155 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 22.79 L/kg (Kow method)
Log Koc: 1.358 (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 = 1.167 (BCF = 14.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7203 days (HL = 0.1904 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.189 (BCF = 15.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.189 (BAF = 15.46)
log Kow used: 2.27 (estimated)
Volatilization from Water:
Henry LC: 5.77E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1325 hours (55.22 days)
Half-Life from Model Lake : 1.457E+004 hours (607 days)
Removal In Wastewater Treatment:
Total removal: 2.62 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.49 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0679 0.497 1000
Water 40.2 360 1000
Soil 59.7 720 1000
Sediment 0.0905 3.24e+003 0
Persistence Time: 370 hr