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CAS Number: 34335-94-9
SMILES : CC1C(CCC2C1(C(c3c(C2)occ3C)O)C)O
CHEM :
MOL FOR: C15 H22 O3
MOL WT : 250.34
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 363.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.77E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.17E-005 (Modified Grain method)
Subcooled liquid VP: 1.01E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000134 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 53.45
log Kow used: 3.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 410.69 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.81E-008 atm-m3/mole (1.84E-003 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: 5.405E-010 atm-m3/mole (5.476E-005 Pa-m3/mole)
VP: 8.77E-008 mm Hg (source: MPBPVP)
WS: 53.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.10 (KowWin est)
Log Kaw used: -6.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.231
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8712
Biowin2 (Non-Linear Model) : 0.7541
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6041 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4550 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4191
Biowin6 (MITI Non-Linear Model): 0.1672
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0693
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): 0.000135 Pa (1.01E-006 mm Hg)
Log Koa (Koawin est ): 9.231
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0223
Octanol/air (Koa) model: 0.000418
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.446
Mackay model : 0.641
Octanol/air (Koa) model: 0.0323
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 184.9032 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.694 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.543 (Junge-Pankow, Mackay avg)
0.0323 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 236.2 L/kg (MCI method)
Log Koc: 2.373 (MCI method)
Koc : 65.6 L/kg (Kow method)
Log Koc: 1.817 (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 = 1.710 (BCF = 51.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9020 days (HL = 0.1253 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.569 (BCF = 37.03)
Log BAF Arnot-Gobas method (upper trophic) = 1.569 (BAF = 37.03)
log Kow used: 3.10 (estimated)
Volatilization from Water:
Henry LC: 1.81E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.118E+004 hours (2133 days)
Half-Life from Model Lake : 5.585E+005 hours (2.327E+004 days)
Removal In Wastewater Treatment:
Total removal: 6.64 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.50 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 0.0515 1.39 1000
Water 19.4 900 1000
Soil 80.3 1.8e+003 1000
Sediment 0.263 8.1e+003 0
Persistence Time: 1.09e+003 hr