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CAS Number: 72968-30-0
SMILES : O=CCC(C)CCC(O)C(C)C
CHEM : 6-Octen-1-ol, 3,7-dimethyl-, acid-hydrated, dehydrogenated,hydroxycit
ronellal fractions, distn. residues
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00425 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.567 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3264
log Kow used: 2.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10778 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.39E-008 atm-m3/mole (2.42E-003 Pa-m3/mole)
Group Method: 2.62E-008 atm-m3/mole (2.66E-003 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: 2.951E-007 atm-m3/mole (2.991E-002 Pa-m3/mole)
VP: 0.00425 mm Hg (source: MPBPVP)
WS: 3.26E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (KowWin est)
Log Kaw used: -6.010 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.090
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1089
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0008 (weeks )
Biowin4 (Primary Survey Model) : 3.9253 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7696
Biowin6 (MITI Non-Linear Model): 0.9127
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4331
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): 0.545 Pa (0.00409 mm Hg)
Log Koa (Koawin est ): 8.090
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.5E-006
Octanol/air (Koa) model: 3.02E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000199
Mackay model : 0.00044
Octanol/air (Koa) model: 0.00241
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.0545 E-12 cm3/molecule-sec
Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.728 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000319 (Junge-Pankow, Mackay avg)
0.00241 (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 : 27.22 L/kg (Kow method)
Log Koc: 1.435 (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 = 1.038 (BCF = 10.91 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9212 days (HL = 0.1199 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.985 (BCF = 9.664)
Log BAF Arnot-Gobas method (upper trophic) = 0.985 (BAF = 9.664)
log Kow used: 2.08 (estimated)
Volatilization from Water:
Henry LC: 2.62E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.933E+004 hours (1222 days)
Half-Life from Model Lake : 3.201E+005 hours (1.334E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.33 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.23 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.302 5.46 1000
Water 34.7 360 1000
Soil 64.9 720 1000
Sediment 0.0781 3.24e+003 0
Persistence Time: 487 hr